material

BaMgO2

ID:

mp-756018

DOI:

10.17188/1290295


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
Non-magnetic
Formation Energy / Atom
-2.914 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.038 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
4.56 g/cm3

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

Decomposes To
MgO + BaO
Band Gap
3.159 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
P3121 [152]
Hall
P 31 2"
Point Group
32
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]
GaN (mp-804) <0 0 1> <0 0 1> 0.002 278.3
Ni (mp-23) <1 1 1> <1 0 1> 0.008 256.2
SiC (mp-11714) <0 0 1> <1 0 1> 0.012 256.2
SiC (mp-7631) <0 0 1> <1 0 1> 0.014 256.2
C (mp-48) <0 0 1> <1 0 0> 0.018 163.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.018 212.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.025 163.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.029 123.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.030 123.7
Al (mp-134) <1 1 1> <1 0 1> 0.036 256.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.037 122.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.051 278.3
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.064 326.9
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.067 77.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.072 307.5
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.074 256.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.088 92.8
GaN (mp-804) <1 1 0> <1 1 1> 0.099 231.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.101 216.4
Mg (mp-153) <0 0 1> <0 0 1> 0.101 216.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.107 92.8
BN (mp-984) <1 0 0> <1 0 0> 0.112 326.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.112 340.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.112 204.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.113 278.3
LiF (mp-1138) <1 1 1> <1 0 1> 0.115 256.2
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.115 256.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.115 30.9
BN (mp-984) <0 0 1> <0 0 1> 0.118 216.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.122 123.7
AlN (mp-661) <0 0 1> <1 0 0> 0.124 163.4
PbS (mp-21276) <1 1 0> <1 1 1> 0.132 154.5
SiC (mp-8062) <1 0 0> <1 1 0> 0.149 283.1
SiC (mp-11714) <1 0 1> <1 0 1> 0.151 256.2
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.157 308.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.168 286.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.169 286.0
InP (mp-20351) <1 0 0> <1 0 0> 0.169 245.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.172 216.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.174 216.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.176 216.4
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.179 216.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.183 92.8
Mg (mp-153) <1 1 0> <1 1 1> 0.187 231.7
Ni (mp-23) <1 1 0> <1 1 1> 0.189 154.5
Ag (mp-124) <1 1 0> <1 0 0> 0.191 122.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.194 216.4
CdS (mp-672) <1 0 0> <1 1 0> 0.198 141.6
Au (mp-81) <1 1 0> <1 0 0> 0.199 122.6
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.200 212.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 57 50 2 0 0
57 132 50 -2 0 0
50 50 129 0 0 0
2 -2 0 42 0 0
0 0 0 0 42 2
0 0 0 0 2 37
Compliance Tensor Sij (10-12Pa-1)
10 -3.4 -2.6 -0.8 0 0
-3.4 10 -2.6 0.8 0 0
-2.6 -2.6 9.7 0 0 0
-0.8 0.8 0 23.8 0 0
0 0 0 0 23.8 -1.5
0 0 0 0 -1.5 26.9
Shear Modulus GV
40 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.58616 -0.58616 0.00000 0.20155 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20155 -0.58616
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.58616 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Mg_pv O
Final Energy/Atom
-5.9110 eV
Corrected Energy
-75.1458 eV
-75.1458 eV = -70.9321 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)