material

Ba(MgSi)2

ID:

mp-7875

DOI:

10.17188/1307762


Tags: Barium magnesium silicide (1/2/2)

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
-0.335 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
3.34 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.002 87.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 239.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.003 219.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.006 258.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.009 108.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.009 258.1
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.011 280.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.014 51.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.020 196.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.022 21.8
Ag (mp-124) <1 0 0> <0 0 1> 0.023 87.2
TePb (mp-19717) <1 1 1> <1 0 1> 0.029 224.1
TePb (mp-19717) <1 1 0> <1 1 1> 0.030 304.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.032 239.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.033 43.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.033 326.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.034 326.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.034 174.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.034 174.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.040 43.6
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.042 228.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.043 43.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.044 76.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.044 174.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.044 76.2
Ge (mp-32) <1 1 0> <0 0 1> 0.049 326.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.053 43.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.058 21.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.059 258.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.061 196.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.064 258.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.067 348.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.068 336.2
Al (mp-134) <1 1 0> <1 1 1> 0.069 228.5
Al (mp-134) <1 1 1> <1 1 1> 0.071 228.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.080 228.5
AlN (mp-661) <1 0 0> <0 0 1> 0.082 283.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.084 108.9
BN (mp-984) <1 1 0> <1 1 1> 0.085 304.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.090 196.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.094 219.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.097 56.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.104 174.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.106 283.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.116 228.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.117 196.1
CsI (mp-614603) <1 1 0> <1 0 0> 0.121 258.1
Ni (mp-23) <1 1 0> <1 0 1> 0.125 280.1
Si (mp-149) <1 1 0> <1 0 0> 0.127 258.1
Ni (mp-23) <1 0 0> <0 0 1> 0.128 108.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 19 29 0 0 0
19 104 29 0 0 0
29 29 81 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
10.8 -1 -3.5 0 0 0
-1 10.8 -3.5 0 0 0
-3.5 -3.5 14.8 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 27.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Si Ba_sv
Final Energy/Atom
-3.5282 eV
Corrected Energy
-17.6410 eV
-17.6410 eV = -17.6410 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25311

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)