material

Ba(MgP)2

ID:

mp-8278

DOI:

10.17188/1308009


Tags: Barium dimagnesium phosphide

Material Details

Final Magnetic Moment
0.000 μB

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
-0.936 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
3.24 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.137 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
P3m1 [164]
Hall
-P 3 2"
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 ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 66.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.001 58.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 66.8
GaN (mp-804) <0 0 1> <0 0 1> 0.006 116.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.006 317.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 66.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 66.8
PbS (mp-21276) <1 0 0> <1 1 0> 0.014 289.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.014 289.8
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.015 289.8
CdS (mp-672) <0 0 1> <0 0 1> 0.015 200.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.016 66.8
C (mp-66) <1 1 1> <0 0 1> 0.016 66.8
NaCl (mp-22862) <1 0 0> <1 1 0> 0.020 289.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.023 66.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.031 66.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.031 267.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.032 50.1
C (mp-66) <1 0 0> <1 1 0> 0.032 115.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.033 267.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.039 66.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.044 133.6
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.045 289.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.055 116.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.056 250.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.065 116.9
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.068 289.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.073 217.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.073 261.7
AlN (mp-661) <0 0 1> <1 0 1> 0.075 187.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.079 250.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.081 200.3
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.083 231.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.086 289.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.090 317.2
Al (mp-134) <1 0 0> <1 1 0> 0.091 289.8
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.092 261.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.097 267.1
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.101 115.9
BN (mp-984) <1 0 1> <1 1 1> 0.103 60.3
Mg (mp-153) <1 0 1> <0 0 1> 0.110 317.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.113 250.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.115 267.1
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.115 180.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.122 267.1
Cu (mp-30) <1 0 0> <1 1 0> 0.122 115.9
Ag (mp-124) <1 0 0> <1 1 0> 0.123 289.8
BN (mp-984) <1 0 0> <1 1 0> 0.123 58.0
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.126 317.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.130 231.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 27 27 -6 -0 0
27 97 27 6 0 0
27 27 102 0 0 0
-6 6 0 42 0 0
-0 0 0 0 42 -6
0 0 0 0 -6 35
Compliance Tensor Sij (10-12Pa-1)
11.9 -2.8 -2.4 2 0 0
-2.8 11.9 -2.4 -2 0 0
-2.4 -2.4 11.1 0 0 0
2 -2 0 24.3 0 0
0 0 0 0 24.3 4.1
0 0 0 0 4.1 29.3
Shear Modulus GV
38 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.32 -0.00 0.00
-0.00 8.32 0.00
0.00 0.00 8.61
Dielectric Tensor εij (total)
15.44 -0.00 0.00
-0.00 15.44 -0.00
0.00 -0.00 18.07
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.42
Polycrystalline dielectric constant εpoly
(total)
16.32
Refractive Index n
2.90
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mg_pv P Ba_sv
Final Energy/Atom
-4.1209 eV
Corrected Energy
-20.6044 eV
-20.6044 eV = -20.6044 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30914

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)