material

Be2Mo

ID:

mp-1677

DOI:

10.17188/1192154


Tags: Beryllium molybdenum (2/1)

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
-0.319 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
6.04 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%)

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 17.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.6
C (mp-48) <0 0 1> <0 0 1> 0.002 68.6
Ag (mp-124) <1 1 1> <0 0 1> 0.002 120.1
Mg (mp-153) <0 0 1> <1 0 1> 0.005 183.9
Au (mp-81) <1 1 1> <0 0 1> 0.011 120.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.011 68.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.015 292.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 169.1
Si (mp-149) <1 1 0> <1 1 0> 0.015 169.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 223.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.028 51.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.031 223.1
Si (mp-149) <1 1 1> <0 0 1> 0.032 51.5
GaN (mp-804) <1 0 1> <1 0 0> 0.034 227.7
MgO (mp-1265) <1 0 0> <1 1 1> 0.040 235.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.042 225.4
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.043 225.4
BN (mp-984) <0 0 1> <0 0 1> 0.063 154.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.064 326.0
SiC (mp-11714) <1 0 0> <1 0 1> 0.068 220.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.069 147.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.070 326.0
Si (mp-149) <1 0 0> <0 0 1> 0.071 326.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.074 162.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.076 257.4
Cu (mp-30) <1 1 1> <0 0 1> 0.079 68.6
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.082 331.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.083 257.4
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.093 257.5
LaF3 (mp-905) <1 0 1> <1 1 0> 0.108 281.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.111 112.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.118 205.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.132 162.7
CdS (mp-672) <1 0 1> <1 1 0> 0.133 225.4
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.134 137.3
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.138 294.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.144 195.2
SiC (mp-7631) <1 0 1> <1 1 1> 0.145 235.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.158 281.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.159 292.8
AlN (mp-661) <1 0 1> <1 0 0> 0.173 162.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.174 162.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.176 195.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.179 169.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.189 169.1
BN (mp-984) <1 0 0> <0 0 1> 0.196 137.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.198 257.5
PbS (mp-21276) <1 1 0> <1 0 1> 0.205 257.5
BN (mp-984) <1 1 1> <1 1 1> 0.207 235.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
402 93 101 0 0 0
93 402 101 0 0 0
101 101 393 0 0 0
0 0 0 147 0 0
0 0 0 0 147 0
0 0 0 0 0 155
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.5 -0.6 0 0 0
-0.5 2.7 -0.6 0 0 0
-0.6 -0.6 2.8 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.5
Shear Modulus GV
150 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
150 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
150 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Be_sv Mo_pv
Final Energy/Atom
-6.4264 eV
Corrected Energy
-77.1167 eV
-77.1167 eV = -77.1167 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616337
  • 58716

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)