material

Mo3Os
ID:

mp-801
DOI:

10.17188/1307897

Tags: Molybdenum osmium (3/1)

Material Details

Final Magnetic Moment
0.005 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
0.011 eV

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

Energy Above Hull / Atom
0.011 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
12.68 g/cm3

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

Decomposes To
Mo + Os
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105054 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 283.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 70.8
Ag (mp-124) <1 0 0> <1 0 0> 0.002 225.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.015 303.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.018 325.4
AlN (mp-661) <1 0 0> <1 0 0> 0.022 125.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.023 173.4
Au (mp-81) <1 0 0> <1 0 0> 0.027 225.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.030 303.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.031 173.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.037 283.2
Ge (mp-32) <1 1 1> <1 1 1> 0.039 173.4
Ge (mp-32) <1 1 0> <1 1 0> 0.040 141.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.056 283.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.057 125.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.061 303.5
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.067 216.8
BN (mp-984) <0 0 1> <1 0 0> 0.091 175.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.109 175.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.117 225.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.139 173.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.141 141.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.147 125.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.148 225.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.163 200.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.221 43.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.230 173.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.235 141.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.236 175.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.248 106.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.268 125.2
C (mp-66) <1 1 1> <1 0 0> 0.275 175.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.288 125.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.291 106.2
Al (mp-134) <1 1 1> <1 1 0> 0.318 141.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.349 283.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.351 200.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.369 260.1
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.383 141.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.395 303.5
C (mp-48) <0 0 1> <1 1 0> 0.404 106.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.414 141.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.431 283.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.446 318.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.452 225.3
Ni (mp-23) <1 1 0> <1 1 0> 0.454 35.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.464 125.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.475 325.4
Ni (mp-23) <1 0 0> <1 0 0> 0.479 25.0
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.479 283.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
515 180 180 0 0 0
180 515 180 0 0 0
180 180 515 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.6 -0.6 0 0 0
-0.6 2.4 -0.6 0 0 0
-0.6 -0.6 2.4 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.4
Shear Modulus GV
125 GPa
Bulk Modulus KV
292 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
292 GPa
Shear Modulus GVRH
120 GPa
Bulk Modulus KVRH
292 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta3Sb (mp-541) 0.0000 0.000 2
V3Cd (mp-568564) 0.0000 0.332 2
V3Rh (mp-1578) 0.0000 0.000 2
Ti3As (mp-12071) 0.0000 0.165 2
Nb3Ge (mp-1373) 0.0000 0.054 2
Cs (mp-949029) 0.0000 0.047 1
F2 (mp-21848) 0.0000 0.761 1
Rb (mp-974620) 0.0000 0.036 1
Cr (mp-17) 0.0000 0.081 1
W (mp-11334) 0.0000 0.087 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 Os_pv
Final Energy/Atom
-10.9299 eV
Corrected Energy
-87.4395 eV
Uncorrected energy = -87.4395 eV Corrected energy = -87.4395 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 644078
  • 644079
  • 105054
Submitted by
User remarks:
  • Molybdenum osmium (3/1)

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)