material

Be12Mo

ID:

mp-1475

DOI:

10.17188/1190877


Tags: Beryllium molybdenum (12/1)

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
-0.133 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
3.10 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
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 260.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.001 208.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 208.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.002 52.1
Ag (mp-124) <1 1 1> <1 1 0> 0.004 300.0
Cu (mp-30) <1 0 0> <0 0 1> 0.005 52.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.008 202.5
Au (mp-81) <1 1 1> <1 1 0> 0.014 300.0
LaF3 (mp-905) <0 0 1> <1 0 0> 0.018 90.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.018 260.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.020 181.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.020 181.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.021 214.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.028 30.3
CdS (mp-672) <1 0 0> <1 1 0> 0.029 85.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.029 202.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.038 260.7
CsI (mp-614603) <1 1 1> <1 0 0> 0.061 212.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.068 60.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.068 212.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.069 260.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.077 181.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.080 208.6
BN (mp-984) <1 0 1> <1 1 1> 0.085 202.5
CdS (mp-672) <0 0 1> <1 0 0> 0.090 30.3
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.096 301.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.105 260.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.106 90.9
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.108 300.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.114 128.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.114 90.9
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.115 202.5
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.120 202.5
GaN (mp-804) <0 0 1> <1 0 0> 0.120 212.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.124 260.7
Mg (mp-153) <0 0 1> <1 0 0> 0.124 60.6
InP (mp-20351) <1 1 1> <1 0 0> 0.127 60.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.131 272.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.132 212.1
CdS (mp-672) <1 0 1> <1 1 0> 0.136 128.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.138 212.1
Al (mp-134) <1 0 0> <0 0 1> 0.139 208.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.142 104.3
GaTe (mp-542812) <1 0 1> <1 1 0> 0.147 300.0
Al (mp-134) <1 1 0> <1 0 0> 0.153 303.1
GaN (mp-804) <1 0 0> <1 1 0> 0.153 85.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.161 212.1
WS2 (mp-224) <1 1 1> <1 0 1> 0.165 241.3
C (mp-66) <1 1 0> <1 0 1> 0.167 180.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.170 151.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
320 47 47 0 0 0
47 379 -0 0 -0 0
47 -0 379 0 0 0
0 0 0 128 0 0
0 -0 0 0 150 0
0 0 0 0 0 150
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.4 -0.4 0 0 0
-0.4 2.7 0.1 0 0 0
-0.4 0.1 2.7 0 0 0
0 0 0 7.8 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
151 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
149 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
150 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv Mo_pv
Final Energy/Atom
-4.4116 eV
Corrected Energy
-57.3511 eV
-57.3511 eV = -57.3511 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616339
  • 58717
  • 616334

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)