material

U2Mo
ID:

mp-30789
DOI:

10.17188/1205150

Tags: Molybdenum uranium (1/2)

Material Details

Final Magnetic Moment
0.042 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.069 eV

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

Energy Above Hull / Atom
0.069 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
Mo + U
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

Electronic Structure

Topological data for ICSD ID 105107 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeAs (mp-1008927) 0.6094 0.296 3
LiFeP (mp-1008925) 0.5230 0.314 3
YMg5 (mp-981252) 0.4288 0.051 2
Ti2Cu3 (mp-30599) 0.4318 0.046 2
Al3Ru2 (mp-1070580) 0.3474 0.000 2
AlCr2 (mp-1699) 0.2586 0.000 2
Al3Os2 (mp-16521) 0.3208 0.017 2
Cu (mp-1010136) 0.7208 0.036 1
Mg (mp-1056351) 0.7129 0.025 1
Ca (mp-166) 0.7179 0.018 1
Ca (mp-21) 0.7466 0.017 1
Cs (mp-1096915) 0.7117 0.042 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: U Mo_pv
Final Energy/Atom
-11.0741 eV
Corrected Energy
-33.2222 eV
-33.2222 eV = -33.2222 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105107
Submitted by
User remarks:
  • Molybdenum uranium (1/2)

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)