material

BaMg2

ID:

mp-1935

DOI:

10.17188/1194356


Tags: Barium dimagnesium Barium magnesium (1/2)

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
-0.088 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
3.03 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 115.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 346.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.001 115.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 269.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 38.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 38.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.008 269.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 153.9
BN (mp-984) <0 0 1> <0 0 1> 0.009 38.5
C (mp-66) <1 1 1> <0 0 1> 0.012 153.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.014 128.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.015 307.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.015 307.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.015 115.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.015 115.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.015 269.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.017 153.9
GaN (mp-804) <0 0 1> <0 0 1> 0.022 115.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.024 153.9
Si (mp-149) <1 1 1> <0 0 1> 0.026 153.9
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.036 241.2
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.036 128.2
Mg (mp-153) <0 0 1> <0 0 1> 0.038 115.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.040 307.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.041 269.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.043 269.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.054 307.9
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.058 211.7
Ni (mp-23) <1 0 0> <1 0 0> 0.060 282.3
Ni (mp-23) <1 1 0> <0 0 1> 0.066 346.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.067 269.4
Ge (mp-32) <1 0 0> <0 0 1> 0.068 269.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.069 122.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.069 70.6
ZnO (mp-2133) <1 1 1> <1 1 1> 0.070 128.2
BN (mp-984) <1 1 0> <0 0 1> 0.072 269.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.074 38.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.075 269.4
ZnO (mp-2133) <1 0 1> <1 0 1> 0.077 80.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.082 307.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.085 307.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.085 269.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.092 269.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.092 307.9
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.095 128.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.107 269.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.124 307.9
Al (mp-134) <1 1 1> <0 0 1> 0.127 115.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.134 244.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.151 192.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 14 10 0 0 0
14 40 10 0 0 0
10 10 46 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
29.3 -9.2 -4.3 0 0 0
-9.2 29.3 -4.3 0 0 0
-4.3 -4.3 23.3 0 0 0
0 0 0 86.7 0 0
0 0 0 0 86.7 0
0 0 0 0 0 77
Shear Modulus GV
13 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ba_sv
Final Energy/Atom
-1.7930 eV
Corrected Energy
-21.5159 eV
-21.5159 eV = -21.5159 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412681
  • 615954
  • 170241

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)