material

ZrMo2
ID:

mp-2049
DOI:

10.17188/1195617

Tags: Molybdenum zirconium (2/1) Molybdenum zirconium hydride (2/1/3) Molydenum zirconium (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
NM
Formation Energy / Atom
-0.139 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
8.47 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105115 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point 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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 164.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 291.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 291.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.011 246.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.013 164.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.023 58.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.030 291.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.033 164.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.048 100.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.055 246.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.078 246.9
Al (mp-134) <1 0 0> <1 0 0> 0.098 291.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.103 291.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.105 291.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.109 164.6
BN (mp-984) <1 0 0> <1 0 0> 0.144 58.2
Cu (mp-30) <1 0 0> <1 0 0> 0.151 116.4
Ag (mp-124) <1 0 0> <1 0 0> 0.152 291.0
Cu (mp-30) <1 1 0> <1 1 0> 0.153 164.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.157 82.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.158 100.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.165 232.8
C (mp-66) <1 0 0> <1 0 0> 0.175 116.4
C (mp-66) <1 1 0> <1 1 0> 0.178 164.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.184 246.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.213 232.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.219 174.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.226 291.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.245 164.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.259 291.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.273 174.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.283 164.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.297 291.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.309 232.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.314 232.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.314 246.9
Au (mp-81) <1 0 0> <1 0 0> 0.326 291.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.330 291.0
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.341 246.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.371 116.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.371 164.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.402 174.6
BN (mp-984) <1 1 0> <1 1 0> 0.428 164.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.472 291.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.506 174.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.519 291.0
C (mp-48) <1 1 0> <1 1 0> 0.532 164.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.563 246.9
AlN (mp-661) <1 0 0> <1 0 0> 0.610 232.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.614 291.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
258 159 159 0 0 0
159 258 159 0 0 0
159 159 258 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.8 -2.8 0 0 0
-2.8 7.3 -2.8 0 0 0
-2.8 -2.8 7.3 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.1
Shear Modulus GV
60 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.855 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
PrCo2 (mp-2085) 0.0000 0.073 2
HoS2 (mp-16378) 0.0000 1.629 2
SrAl2 (mp-1638) 0.0000 0.007 2
YbFe2 (mp-1665) 0.0000 0.095 2
TiCo2 (mp-695) 0.0000 0.003 2
Co (mp-1072089) 0.0000 0.199 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: Zr_sv Mo_pv
Final Energy/Atom
-10.2182 eV
Corrected Energy
-61.3095 eV
Uncorrected energy = -61.3095 eV Corrected energy = -61.3095 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 638337
  • 644509
  • 105116
  • 644511
  • 644517
  • 644505
  • 644513
  • 644514
  • 644515
  • 644512
  • 105115
Submitted by
User remarks:
  • Molybdenum zirconium hydride (2/1/3)

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)