material

AlBMo

ID:

mp-7574

DOI:

10.17188/1290799


Tags: Molybdenum aluminium boride (1/1/1)

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
-0.445 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
6.30 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.045 43.7
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.046 139.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.048 218.4
SiC (mp-7631) <1 0 1> <0 1 0> 0.049 190.9
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.053 211.0
CdSe (mp-2691) <1 0 0> <1 1 0> 0.053 268.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.054 190.9
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.056 271.3
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.061 190.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.064 130.6
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.065 125.8
SiC (mp-8062) <1 1 1> <0 1 0> 0.067 100.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.069 226.4
GaSb (mp-1156) <1 0 0> <1 1 0> 0.073 268.9
SiC (mp-7631) <1 0 0> <0 1 0> 0.074 140.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.077 226.4
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.080 125.8
TePb (mp-19717) <1 1 1> <0 1 0> 0.082 150.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.087 50.2
CdTe (mp-406) <1 1 1> <0 1 0> 0.096 150.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.096 224.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.098 50.2
Ni (mp-23) <1 1 1> <0 1 0> 0.099 211.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.099 190.9
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.100 251.2
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.101 321.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.105 170.8
PbSe (mp-2201) <1 0 0> <1 1 0> 0.108 268.9
GaN (mp-804) <1 0 0> <0 1 0> 0.112 50.2
MgO (mp-1265) <1 1 1> <0 1 0> 0.112 281.3
InSb (mp-20012) <1 1 1> <0 1 0> 0.121 150.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.125 174.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.127 226.4
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.128 170.8
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.129 281.3
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.132 125.8
C (mp-48) <1 1 0> <0 1 0> 0.137 100.5
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.138 278.3
AlN (mp-661) <0 0 1> <0 1 0> 0.145 50.2
TiO2 (mp-390) <1 1 1> <0 1 0> 0.160 271.3
TiO2 (mp-390) <1 1 0> <0 1 0> 0.161 211.0
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.168 218.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.177 130.6
ZnO (mp-2133) <1 1 1> <0 1 0> 0.182 190.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.188 191.1
AlN (mp-661) <1 0 1> <0 1 0> 0.203 70.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.221 211.0
Ge (mp-32) <1 1 1> <0 0 1> 0.236 226.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.237 190.9
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.238 125.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 139 162 0 0 0
139 324 131 0 0 0
162 131 381 0 0 0
0 0 0 188 0 0
0 0 0 0 155 0
0 0 0 0 0 166
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.2 -1.3 0 0 0
-1.2 4 -0.8 0 0 0
-1.3 -0.8 3.5 0 0 0
0 0 0 5.3 0 0
0 0 0 0 6.5 0
0 0 0 0 0 6
Shear Modulus GV
143 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
138 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: B Al Mo_pv
Final Energy/Atom
-7.5414 eV
Corrected Energy
-45.2483 eV
-45.2483 eV = -45.2483 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16777

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)