material

Cr3Os

ID:

mp-416

DOI:

10.17188/1207906


Tags: Chromium osmium (3/1)

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
Unknown
Formation Energy / Atom
0.014 eV

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

Energy Above Hull / Atom
0.014 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
11.45 g/cm3

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

Decomposes To
Os + Cr
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

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%)

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]
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 91.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 237.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 244.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 172.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.002 244.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 37.4
Ag (mp-124) <1 0 0> <1 0 0> 0.003 86.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 21.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.003 262.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 61.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.006 43.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.009 112.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.009 91.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 194.5
Ni (mp-23) <1 1 1> <1 1 1> 0.013 149.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.014 336.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.038 194.5
SiC (mp-7631) <1 1 1> <1 1 0> 0.039 244.4
Au (mp-81) <1 0 0> <1 0 0> 0.055 86.4
Al (mp-134) <1 1 1> <1 1 1> 0.055 112.3
Al (mp-134) <1 1 0> <1 1 0> 0.055 91.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.064 262.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.070 194.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.074 262.0
Cu (mp-30) <1 1 0> <1 1 0> 0.112 336.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.115 187.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.127 91.7
AlN (mp-661) <1 1 0> <1 1 0> 0.134 244.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.139 262.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.142 61.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.143 43.2
AlN (mp-661) <1 0 0> <1 0 0> 0.156 280.9
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.169 262.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.170 129.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.172 122.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.172 37.4
BN (mp-984) <0 0 1> <1 1 0> 0.177 152.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.181 336.1
NaCl (mp-22862) <1 0 0> <1 1 1> 0.182 262.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.188 91.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.205 108.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.205 183.3
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.238 187.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.240 151.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.282 194.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.292 151.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.294 151.2
Au (mp-81) <1 1 0> <1 1 0> 0.306 275.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.326 187.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.335 194.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
423 211 211 0 0 0
211 423 211 0 0 0
211 211 423 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.2 -1.2 0 0 0
-1.2 3.5 -1.2 0 0 0
-1.2 -1.2 3.5 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
103 GPa
Bulk Modulus KV
282 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
282 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
282 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Os_pv
Final Energy/Atom
-10.0190 eV
Corrected Energy
-80.1518 eV
-80.1518 eV = -80.1518 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102828
  • 102829
  • 626494

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)