material

HfMo2
ID:

mp-2363
DOI:

10.17188/1199626

Tags: High pressure experimental phase Hafnium molybdenum (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
Non-magnetic
Formation Energy / Atom
-0.161 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
11.27 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

Band Structure

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

sign indicates spin ↑ ↓

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]
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 81.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 99.6
C (mp-66) <1 0 0> <1 0 0> 0.000 115.1
C (mp-66) <1 1 0> <1 1 0> 0.000 162.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 244.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 298.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 99.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 99.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 287.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.006 287.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.009 162.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.018 162.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.023 287.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.039 230.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.045 298.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.046 298.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.046 298.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.046 287.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.052 162.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.065 57.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.065 115.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.089 162.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.113 99.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.151 162.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.152 162.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.160 244.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.175 115.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.178 162.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.181 230.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.196 287.7
InP (mp-20351) <1 0 0> <1 0 0> 0.217 287.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.220 244.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.229 287.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.238 298.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.265 287.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.273 244.1
Cu (mp-30) <1 1 1> <1 1 1> 0.285 298.9
BN (mp-984) <1 0 0> <1 0 0> 0.292 57.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.295 230.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.338 287.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.339 287.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.346 287.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.360 81.4
Au (mp-81) <1 0 0> <1 0 0> 0.364 230.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.370 172.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.413 99.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.431 244.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.433 298.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.459 172.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.472 244.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
278 161 161 0 0 0
161 278 161 0 0 0
161 161 278 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.3 -2.3 0 0 0
-2.3 6.3 -2.3 0 0 0
-2.3 -2.3 6.3 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
69 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.35

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 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
TbAl2 (mp-756) 0.0000 0.000 2
PuRu2 (mp-11556) 0.0000 0.376 2
CeFe2 (mp-204) 0.0000 0.000 2
PuRh2 (mp-1897) 0.0000 0.244 2
HoCo2 (mp-2396) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 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: Mo_pv Hf_pv
Final Energy/Atom
-10.7208 eV
Corrected Energy
-64.3249 eV
-64.3249 eV = -64.3249 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 638612
  • 104216
  • 638607
  • 638619
  • 104217
  • 638621
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium molybdenum (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)