material

Cr

ID:

mp-90

DOI:

10.17188/1268526


Tags: Chromium Chromium - alpha

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
0.000 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
7.46 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
Im3m [229]
Hall
-I 4 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 23.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 16.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.007 56.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.008 45.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 32.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.014 126.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.014 103.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.015 73.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.017 126.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.021 225.0
Si (mp-149) <1 1 0> <1 1 0> 0.021 126.3
Al (mp-134) <1 1 0> <1 1 0> 0.021 23.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.023 182.8
Al (mp-134) <1 0 0> <1 0 0> 0.023 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.025 105.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.028 182.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.030 218.2
Cu (mp-30) <1 0 0> <1 0 0> 0.050 65.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.062 40.6
Ni (mp-23) <1 1 1> <1 0 0> 0.069 170.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.076 103.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.081 73.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.091 73.1
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.109 225.0
Ni (mp-23) <1 1 0> <1 1 0> 0.115 34.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.118 105.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.126 284.2
AlN (mp-661) <1 0 0> <1 1 1> 0.128 140.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.154 126.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.160 98.5
Te2W (mp-22693) <1 0 1> <1 0 0> 0.165 203.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.171 284.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.175 65.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.175 45.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.176 275.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.185 178.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.188 182.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.189 235.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.195 154.3
C (mp-48) <1 1 1> <1 0 0> 0.201 203.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.205 103.4
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.218 287.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.218 73.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.221 16.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.228 225.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.230 45.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.236 91.9
Mg (mp-153) <1 0 1> <1 0 0> 0.237 186.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.238 126.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.238 264.1
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(110) 3.20, 0.20 0.40
(221) 3.34, 0.21 0.22
(322) 3.42, 0.21 0.03
(111) 3.44, 0.21 0.00
(321) 3.45, 0.22 0.02
(320) 3.45, 0.22 0.00
(311) 3.46, 0.22 0.20
(331) 3.46, 0.22 0.00
(332) 3.48, 0.22 0.00
(310) 3.52, 0.22 0.11
(211) 3.52, 0.22 0.00
(210) 3.54, 0.22 0.00
(100) 3.63, 0.23 0.01

Average (area-fraction-weighted) surface energy:
     γ = 3.33, 0.21

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
499 139 139 0 0 0
139 499 139 0 0 0
139 139 499 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)
2.3 -0.5 -0.5 0 0 0
-0.5 2.3 -0.5 0 0 0
-0.5 -0.5 2.3 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
133 GPa
Bulk Modulus KV
259 GPa
Shear Modulus GR
124 GPa
Bulk Modulus KR
259 GPa
Shear Modulus GVRH
129 GPa
Bulk Modulus KVRH
259 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Cr_pv
Final Energy/Atom
-9.6386 eV
Corrected Energy
-9.6386 eV
-9.6386 eV = -9.6386 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625712
  • 53798
  • 64711
  • 625711
  • 150832
  • 625714
  • 625715
  • 625717
  • 44731

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)