material

U2Mo

ID:

mp-30789

DOI:

10.17188/1205150


Tags: Molybdenum uranium (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
0.083 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.083 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
16.63 g/cm3

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

Decomposes To
U + Mo
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]
CdS (mp-672) <1 0 1> <0 0 1> -0.292 294.2
Mg (mp-153) <1 1 1> <0 0 1> -0.171 211.8
Al (mp-134) <1 1 1> <0 0 1> -0.123 141.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> -0.115 141.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.114 188.3
GaN (mp-804) <1 1 1> <0 0 1> -0.076 211.8
Ni (mp-23) <1 1 1> <0 0 1> -0.067 105.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.032 153.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> -0.022 188.3
GaN (mp-804) <0 0 1> <0 0 1> -0.008 188.3
C (mp-48) <1 0 0> <0 0 1> -0.002 153.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 153.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 153.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.002 105.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.013 153.0
BN (mp-984) <1 1 0> <0 0 1> 0.014 235.3
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.015 299.7
InP (mp-20351) <1 1 0> <1 0 0> 0.023 99.9
C (mp-66) <1 1 0> <1 0 0> 0.033 199.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.036 166.5
CdS (mp-672) <0 0 1> <0 0 1> 0.062 247.1
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.073 200.0
AlN (mp-661) <0 0 1> <0 0 1> 0.078 211.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.081 166.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.081 317.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.087 133.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.092 294.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.102 153.0
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.107 242.7
GaN (mp-804) <1 0 0> <0 0 1> 0.109 153.0
AlN (mp-661) <1 1 0> <1 0 0> 0.114 299.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.122 153.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.131 176.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.134 247.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.135 233.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.152 153.0
C (mp-48) <1 1 0> <0 0 1> 0.153 235.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.158 294.2
CdS (mp-672) <1 1 0> <0 0 1> 0.163 353.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.166 341.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.166 117.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.168 282.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.169 176.5
Cu (mp-30) <1 0 0> <0 0 1> 0.172 105.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.173 176.5
BN (mp-984) <1 1 1> <0 0 1> 0.178 235.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.193 258.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.205 247.1
BN (mp-984) <1 0 0> <0 0 1> 0.206 58.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.209 105.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 150 127 0 -0 0
150 248 127 0 -0 0
127 127 281 0 -0 0
0 0 0 13 0 0
-0 -0 -0 0 13 0
0 0 0 0 0 -14
Compliance Tensor Sij (10-12Pa-1)
6.9 -3.3 -1.6 0 0 0
-3.3 6.9 -1.6 0 0 0
-1.6 -1.6 5 0 0 0
0 0 0 76.5 0 0
0 0 0 0 76.5 0
0 0 0 0 0 -70.5
Shear Modulus GV
27 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
-1.84
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Mo_pv U
Final Energy/Atom
-11.0669 eV
Corrected Energy
-33.2006 eV
-33.2006 eV = -33.2006 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105107

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)