mp-549706: MgO (hexagonal, P6

material

MgO

ID:

mp-549706

DOI:

10.17188/1267392

Electronic Structure
X-Ray Diffraction
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Magnesium oxide (1/1)

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -2.989 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.074 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 2.76 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To MgO
Band Gap 3.287 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin P6₃mc [186]
Hall P 6c 2c
Point Group 6mm
Crystal System hexagonal

Electronic Structure

Topological data for ICSD ID 162607 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
Fe₃O₄ (mp-19306)	<1 1 1>	<0 0 1>	0.000	126.1
Cu (mp-30)	<1 1 1>	<0 0 1>	0.000	67.9
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.003	217.7
BaTiO₃ (mp-5986)	<1 0 1>	<1 1 0>	0.005	116.0
CeO₂ (mp-20194)	<1 1 1>	<1 0 1>	0.006	154.8
Ge(Bi₃O₅)₄ (mp-23352)	<1 1 1>	<0 0 1>	0.007	184.3
GaN (mp-804)	<0 0 1>	<1 1 0>	0.007	116.0
Si (mp-149)	<1 1 1>	<1 0 1>	0.007	154.8
MgAl₂O₄ (mp-3536)	<1 1 1>	<1 1 0>	0.008	116.0
YAlO₃ (mp-3792)	<1 1 0>	<1 0 0>	0.010	167.5
GaSe (mp-1943)	<1 0 0>	<1 0 1>	0.010	135.5
MgO (mp-1265)	<1 1 1>	<0 0 1>	0.012	126.1
BN (mp-984)	<1 1 1>	<1 0 1>	0.014	135.5
CdWO₄ (mp-19387)	<0 1 1>	<0 0 1>	0.016	242.5
WSe₂ (mp-1821)	<1 1 0>	<1 1 0>	0.017	87.0
WSe₂ (mp-1821)	<1 0 0>	<1 0 0>	0.017	50.2
SiC (mp-7631)	<1 1 1>	<1 1 1>	0.019	244.7
MoSe₂ (mp-1634)	<1 0 1>	<0 0 1>	0.020	262.0
Al₂O₃ (mp-1143)	<1 0 0>	<1 0 1>	0.023	251.6
TePb (mp-19717)	<1 1 1>	<0 0 1>	0.025	300.8
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	0.025	67.9
PbS (mp-21276)	<1 0 0>	<1 0 0>	0.025	217.7
WSe₂ (mp-1821)	<1 1 1>	<0 0 1>	0.028	87.3
LiF (mp-1138)	<1 1 1>	<0 0 1>	0.032	29.1
SrTiO₃ (mp-4651)	<1 1 0>	<1 0 0>	0.035	251.2
CdWO₄ (mp-19387)	<1 0 0>	<0 0 1>	0.038	126.1
DyScO₃ (mp-31120)	<1 1 0>	<1 0 0>	0.038	251.2
CaCO₃ (mp-3953)	<1 0 0>	<1 1 0>	0.039	87.0
Ni (mp-23)	<1 1 0>	<1 1 0>	0.039	87.0
TeO₂ (mp-2125)	<0 0 1>	<0 0 1>	0.039	97.0
C (mp-48)	<0 0 1>	<0 0 1>	0.045	67.9
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.051	67.9
TeO₂ (mp-2125)	<1 0 1>	<0 0 1>	0.051	77.6
Bi₂Te₃ (mp-34202)	<0 0 1>	<0 0 1>	0.052	67.9
YVO₄ (mp-19133)	<1 0 0>	<0 0 1>	0.052	184.3
LiTaO₃ (mp-3666)	<1 1 0>	<1 0 0>	0.061	251.2
MgF₂ (mp-1249)	<1 0 1>	<0 0 1>	0.063	262.0
PbSe (mp-2201)	<1 1 1>	<0 0 1>	0.066	67.9
CaCO₃ (mp-3953)	<1 0 1>	<1 0 1>	0.067	271.0
YVO₄ (mp-19133)	<1 1 1>	<1 0 1>	0.070	251.6
InP (mp-20351)	<1 1 1>	<1 0 0>	0.073	184.2
WS₂ (mp-224)	<0 0 1>	<1 1 0>	0.074	116.0
MoS₂ (mp-1434)	<0 0 1>	<1 1 0>	0.074	116.0
WSe₂ (mp-1821)	<0 0 1>	<0 0 1>	0.076	9.7
MoSe₂ (mp-1634)	<0 0 1>	<0 0 1>	0.077	9.7
TbScO₃ (mp-31119)	<1 1 0>	<1 0 0>	0.078	251.2
SrTiO₃ (mp-4651)	<0 0 1>	<1 0 0>	0.081	251.2
MgF₂ (mp-1249)	<0 0 1>	<1 0 0>	0.087	67.0
SiO₂ (mp-6930)	<1 0 0>	<1 0 0>	0.089	83.7
LaF₃ (mp-905)	<0 0 1>	<0 0 1>	0.093	184.3

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
189	94	86	0	0	0
94	189	86	0	0	0
86	86	125	0	0	0
0	0	0	58	0	0
0	0	0	0	58	0
0	0	0	0	0	47

Compliance Tensor Sij (10^-12Pa^-1)
8.4	-2.2	-4.3	0	0	0
-2.2	8.4	-4.3	0	0	0
-4.3	-4.3	14	0	0	0
0	0	0	17.1	0	0
0	0	0	0	17.1	0
0	0	0	0	0	21.2

Shear Modulus G_V 48 GPa	Bulk Modulus K_V 115 GPa
Shear Modulus G_R 45 GPa	Bulk Modulus K_R 109 GPa
Shear Modulus G_VRH 47 GPa	Bulk Modulus K_VRH 112 GPa
Elastic Anisotropy 0.42	Poisson's Ratio 0.32

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	-0.31721
0.00000	0.00000	0.00000	-0.31720	0.00000
-0.76892	-0.76892	2.25674	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

2.50507 C/m²

Crystallographic Direction v_max
0.00000
-1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
2.97	0.00	0.00
0.00	2.97	0.00
0.00	0.00	3.10

Dielectric Tensor ε_ij (total)
5.51	0.00	0.00
0.00	5.51	0.00
0.00	0.00	7.80

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

3.02

Polycrystalline dielectric constant ε_poly
(total)

6.28

Refractive Index n

1.74

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Li₂CrO₃ (mp-770149)	0.4900	0.072	3
Mg₂TaN₃ (mp-1029442)	0.5227	0.000	3
Mg₂NbN₃ (mp-1029408)	0.4582	0.034	3
Mg₂SbN₃ (mp-1029378)	0.5578	0.000	3
Li₂GeO₃ (mp-15349)	0.5995	0.000	3
Li₄MnV₃O₈ (mp-771529)	0.5466	0.108	4
LiMn₅O₅F (mp-764332)	0.4341	0.089	4
Li₅MnOF₅ (mp-764320)	0.5110	0.061	4
LiMn₇O₇F (mp-764671)	0.4830	0.083	4
Li₅CoOF₅ (mp-853165)	0.4454	0.037	4
LaN (mp-567290)	0.3343	0.000	2
PrH (mp-975657)	0.3350	0.082	2
PmH (mp-863656)	0.4782	0.000	2
ZrN (mp-13126)	0.5249	0.447	2
AcN (mp-866056)	0.2225	0.000	2
C (mp-24)	0.4802	0.833	1
Si (mp-168)	0.6165	0.158	1
Ge (mp-1080106)	0.5940	0.140	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10854-013-1104-7

The starting raw chemicals were BaTiO3, SrTiO3, MgO and Mg2TiO4. BaTiO3 and SrTiO3 powders were mixed to achieve Ba0.5Sr0.5TiO3 and ball-milled in deionised water using agate media for 6h. The dried [...]

10.1007/s11663-014-0268-8

Graphite crucibles containing 15g slag and 15g silicon were heated to 1873K (1600C) under argon atmosphere. The system was held at this temperature for 0.6 to 18hours before it was cooled to roo [...]

Explore more synthesis descriptions for materials of composition MgO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Mg_pv O	Final Energy/Atom -5.9098 eV
Corrected Energy -25.0440 eV How do we arrive at this value? -25.0440 eV = -23.6394 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

181461
236618
161842
162607

Submitted by

Materials Project

User remarks:

Magnesium oxide - P63mc, unstable

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

MgO

ID:

mp-549706

DOI:

10.17188/1267392

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)