mp-19399: Cr2O3 (trigonal, R-3c, 167)

material

Cr₂O₃

ID:

mp-19399

DOI:

10.17188/1194409

Electronic Structure
X-Ray Diffraction
Substrates
Elasticity
Dielectric Properties
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Chromium sesquioxide Dichromium trioxide Eskolaite Chromium oxide - mesoporous Eskolaite, mesoporous Chromium oxide

Material Details

Final Magnetic Moment 12.000 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 Unknown
Formation Energy / Atom -2.349 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 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 4.89 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 2.437 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 R3c [167]
Hall -R 3 2"c
Point Group 3m
Crystal System trigonal

Band Structure

Density of States

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

sign indicates spin ↑ ↓

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]
BN (mp-984)	<0 0 1>	<0 0 1>	0.000	202.2
Ag (mp-124)	<1 1 1>	<0 0 1>	0.001	89.9
SiC (mp-11714)	<0 0 1>	<0 0 1>	0.002	157.2
GaP (mp-2490)	<1 1 1>	<0 0 1>	0.003	157.2
SiC (mp-7631)	<0 0 1>	<0 0 1>	0.004	157.2
PbSe (mp-2201)	<1 1 1>	<0 0 1>	0.009	67.4
WSe₂ (mp-1821)	<0 0 1>	<0 0 1>	0.014	67.4
MoSe₂ (mp-1634)	<0 0 1>	<0 0 1>	0.014	67.4
CaF₂ (mp-2741)	<1 1 1>	<0 0 1>	0.024	157.2
GaSb (mp-1156)	<1 1 1>	<0 0 1>	0.027	67.4
Au (mp-81)	<1 1 1>	<0 0 1>	0.031	89.9
CdSe (mp-2691)	<1 1 1>	<0 0 1>	0.049	67.4
Cu (mp-30)	<1 1 1>	<0 0 1>	0.056	22.5
CdWO₄ (mp-19387)	<0 1 0>	<0 0 1>	0.061	292.0
LiGaO₂ (mp-5854)	<0 0 1>	<1 0 0>	0.063	140.3
TiO₂ (mp-2657)	<1 1 1>	<0 0 1>	0.071	202.2
Mg (mp-153)	<0 0 1>	<0 0 1>	0.072	269.6
Cu (mp-30)	<1 0 0>	<1 0 0>	0.083	210.5
SiC (mp-11714)	<1 0 0>	<1 0 0>	0.094	280.7
Si (mp-149)	<1 1 1>	<0 0 1>	0.107	157.2
CeO₂ (mp-20194)	<1 1 1>	<0 0 1>	0.116	157.2
Fe₂O₃ (mp-24972)	<1 1 0>	<1 1 0>	0.138	121.5
Fe₂O₃ (mp-24972)	<1 0 0>	<1 0 0>	0.138	70.2
Ag (mp-124)	<1 0 0>	<0 0 1>	0.140	359.4
Te₂Mo (mp-602)	<1 0 0>	<0 0 1>	0.140	269.6
Fe₂O₃ (mp-24972)	<1 1 1>	<1 1 1>	0.141	123.6
InAs (mp-20305)	<1 1 0>	<0 0 1>	0.145	269.6
Fe₂O₃ (mp-24972)	<1 0 1>	<1 0 1>	0.146	73.7
SiC (mp-11714)	<1 1 0>	<0 0 1>	0.149	269.6
ZnTe (mp-2176)	<1 1 0>	<0 0 1>	0.150	269.6
CeO₂ (mp-20194)	<1 1 0>	<0 0 1>	0.152	336.9
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.153	269.6
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.154	269.6
Si (mp-149)	<1 1 0>	<0 0 1>	0.155	336.9
C (mp-66)	<1 1 0>	<0 0 1>	0.167	89.9
CdS (mp-672)	<0 0 1>	<0 0 1>	0.167	202.2
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	0.170	67.4
C (mp-66)	<1 1 1>	<0 0 1>	0.171	22.5
BN (mp-984)	<1 1 0>	<0 0 1>	0.179	67.4
CaCO₃ (mp-3953)	<0 0 1>	<0 0 1>	0.198	22.5
Ga₂O₃ (mp-886)	<1 0 0>	<0 0 1>	0.217	292.0
BN (mp-984)	<1 0 0>	<0 0 1>	0.217	157.2
GaSe (mp-1943)	<0 0 1>	<0 0 1>	0.219	89.9
ZnTe (mp-2176)	<1 1 1>	<0 0 1>	0.223	67.4
C (mp-48)	<0 0 1>	<0 0 1>	0.229	67.4
SiO₂ (mp-6930)	<1 1 0>	<1 1 0>	0.233	243.1
SiO₂ (mp-6930)	<1 0 0>	<1 0 0>	0.233	140.3
TeO₂ (mp-2125)	<0 0 1>	<0 0 1>	0.234	359.4
C (mp-66)	<1 0 0>	<0 0 1>	0.242	247.1
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.245	22.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
348	142	137	-8	-0	0
142	348	137	8	0	0
137	137	308	0	0	0
-8	8	0	136	0	0
-0	0	0	0	136	-8
0	0	0	0	-8	103

Compliance Tensor Sij (10^-12Pa^-1)
3.8	-1.1	-1.2	0.3	0	0
-1.1	3.8	-1.2	-0.3	0	0
-1.2	-1.2	4.3	0	0	0
0.3	-0.3	0	7.4	0	0
0	0	0	0	7.4	0.6
0	0	0	0	0.6	9.7

Shear Modulus G_V 114 GPa	Bulk Modulus K_V 204 GPa
Shear Modulus G_R 111 GPa	Bulk Modulus K_R 203 GPa
Shear Modulus G_VRH 113 GPa	Bulk Modulus K_VRH 203 GPa
Elastic Anisotropy 0.15	Poisson's Ratio 0.27

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
6.28	0.03	0.09
0.03	6.26	0.06
0.09	0.07	6.41

Dielectric Tensor ε_ij (total)
10.82	0.23	0.64
0.23	10.63	0.43
0.64	0.43	11.70

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

6.32

Polycrystalline dielectric constant ε_poly
(total)

11.05

Refractive Index n

2.51

Potentially ferroelectric?

False

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-7.940	10.332	11.459	6.184
pack_evans_james	-7.940	10.333	1.269	3.397
vinet	-7.941	10.326	11.659	5.204
tait	-7.940	10.325	1.284	5.539
birch_euler	-7.940	10.331	1.436	0.407
pourier_tarantola	-7.942	10.323	0.220	2.462
birch_lagrange	-7.949	10.327	0.821	6.125
murnaghan	-7.938	10.344	1.240	3.260

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Mg₂FeWO₆ (mvc-5956)	0.4197	0.003	4
Mg₂TiWO₆ (mvc-5939)	0.3734	0.062	4
Li₃Ni₅OF₁₁ (mp-766724)	0.4211	0.058	4
Li₂Ni₄OF₈ (mp-766659)	0.3711	0.078	4
Li₃Nb₄NiO₁₂ (mp-772009)	0.4056	0.090	4
Mn₂O₃ (mp-770543)	0.0610	0.061	2
Rh₂O₃ (mp-542734)	0.0265	0.028	2
Tm₂S₃ (mp-14787)	0.0270	0.020	2
Lu₂S₃ (mp-2826)	0.0471	0.000	2
Ho₂S₃ (mp-978093)	0.0377	0.012	2
VCrO₃ (mp-770779)	0.0745	0.006	3
VCrO₃ (mp-770849)	0.0761	0.008	3
VCrO₃ (mp-770843)	0.0715	0.008	3
VCrO₃ (mp-770778)	0.0753	0.010	3
VCrO₃ (mp-775827)	0.0730	0.009	3
LaMgFeAgO₆ (mvc-8987)	0.6646	0.081	5
LaZnFeAgO₆ (mvc-9045)	0.7159	0.102	5
Li₄MnV₂WO₁₂ (mp-773239)	0.7177	0.091	5
Li₄Fe₂TeWO₁₂ (mp-768021)	0.6298	0.075	5
Li₄V₂CrTeO₁₂ (mp-775632)	0.7125	0.103	5

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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA+U	Energy Cutoff 520 eV
# of K-points 28	U Values Cr: 3.7 eV
Pseudopotentials VASP PAW: O Cr_pv	Final Energy/Atom -7.9390 eV
Corrected Energy -91.6554 eV How do we arrive at this value? -91.6554 eV = -79.3897 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 4.2137 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

201102
201103
201104
201105
107035
173470
26791
261801
90157
90158
626479
626484
25781
75577
167282
250078
167291
167268
167269
167270
167271
167272
167273
33642
167275
167276
167277
167278
167279
167280
167281
29298
167283
167284
167285
167286
167287
167288
167289
167290
202619
167274

Submitted by

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)

Stiffness Tensor Cij (GPa)
348	142	137	-8	-0	0
142	348	137	8	0	0
137	137	308	0	0	0
-8	8	0	136	0	0
-0	0	0	0	136	-8
0	0	0	0	-8	103

Stiffness Tensor Cij (GPa)
348	142	137	-8	-0	0
142	348	137	8	0	0
137	137	308	0	0	0
-8	8	0	136	0	0
-0	0	0	0	136	-8
0	0	0	0	-8	103

material

Cr2O3

ID:

mp-19399

DOI:

10.17188/1194409

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

Band Structure

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

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?

Equations of State

Similar Structures

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

Cr₂O₃

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

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
348	142	137	-8	-0	0
142	348	137	8	0	0
137	137	308	0	0	0
-8	8	0	136	0	0
-0	0	0	0	136	-8
0	0	0	0	-8	103