material

Cr

ID:

mp-8633

DOI:

10.17188/1309827


Tags: Chromium High pressure experimental phase

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
0.393 eV

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

Energy Above Hull / Atom
0.393 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
7.25 g/cm3

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

Decomposes To
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
Fm3m [225]
Hall
-F 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 295.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 278.7
AlN (mp-661) <0 0 1> <1 0 0> 157.6
AlN (mp-661) <1 0 0> <1 0 0> 78.8
AlN (mp-661) <1 0 1> <1 0 0> 197.0
AlN (mp-661) <1 1 0> <1 1 0> 55.7
AlN (mp-661) <1 1 1> <1 1 0> 297.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 118.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 167.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 159.3
CdS (mp-672) <0 0 1> <1 1 0> 74.3
CdS (mp-672) <1 0 0> <1 1 0> 204.4
CdS (mp-672) <1 0 1> <1 0 0> 289.0
CdS (mp-672) <1 1 0> <1 1 0> 148.6
CdS (mp-672) <1 1 1> <1 0 0> 52.5
LiF (mp-1138) <1 0 0> <1 0 0> 65.7
LiF (mp-1138) <1 1 0> <1 1 0> 74.3
LiF (mp-1138) <1 1 1> <1 1 1> 91.0
Te2W (mp-22693) <0 0 1> <1 1 0> 111.5
Te2W (mp-22693) <0 1 0> <1 1 1> 273.0
Te2W (mp-22693) <1 1 0> <1 1 0> 111.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 52.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 222.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 210.2
YVO4 (mp-19133) <1 1 0> <1 1 0> 334.4
TePb (mp-19717) <1 0 0> <1 0 0> 170.8
TePb (mp-19717) <1 1 1> <1 1 1> 295.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 65.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 55.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 223.3
Ag (mp-124) <1 0 0> <1 0 0> 65.7
Ag (mp-124) <1 1 0> <1 1 0> 74.3
Ag (mp-124) <1 1 1> <1 1 1> 91.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 68.3
GaAs (mp-2534) <1 0 0> <1 0 0> 65.7
GaAs (mp-2534) <1 1 0> <1 1 0> 148.6
GaAs (mp-2534) <1 1 1> <1 1 0> 297.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 278.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 55.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 68.3
GaN (mp-804) <0 0 1> <1 0 0> 170.8
GaN (mp-804) <1 0 0> <1 1 0> 130.0
GaN (mp-804) <1 0 1> <1 1 0> 278.7
GaN (mp-804) <1 1 0> <1 1 0> 55.7
GaN (mp-804) <1 1 1> <1 0 0> 118.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 22.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 55.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 249.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 334.4
SiO2 (mp-6930) <1 1 1> <1 1 1> 159.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 339 339 0 0 0
339 45 339 0 0 0
339 339 45 0 0 0
0 0 0 -53 0 0
0 0 0 0 -53 0
0 0 0 0 0 -53
Compliance Tensor Sij (10-12Pa-1)
-1.8 1.6 1.6 0 0 0
1.6 -1.8 1.6 0 0 0
1.6 1.6 -1.8 0 0 0
0 0 0 -18.8 0 0
0 0 0 0 -18.8 0
0 0 0 0 0 -18.8
Shear Modulus GV
-90 GPa
Bulk Modulus KV
241 GPa
Shear Modulus GR
-71 GPa
Bulk Modulus KR
241 GPa
Shear Modulus GVRH
-81 GPa
Bulk Modulus KVRH
241 GPa
Elastic Anisotropy
1.35
Poisson's Ratio
0.69

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
Ru (mp-8639) 0.0000 0.116 1
Pt (mp-126) 0.0000 0.000 1
Ir (mp-101) 0.0000 0.000 1
Os (mp-8643) 0.0000 0.136 1
Co (mp-102) 0.0000 0.019 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: Cr_pv
Final Energy/Atom
-9.2439 eV
Corrected Energy
-9.2439 eV
-9.2439 eV = -9.2439 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41505
Submitted by
User remarks:
  • Chromium
  • High pressure experimental phase

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)