material

AlCr2

ID:

mp-1699

DOI:

10.17188/1192273


Tags: Aluminium chromium (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
Unknown
Formation Energy / Atom
-0.127 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
5.75 g/cm3

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

Decomposes To
Stable
Band Gap
0.007 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 113.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.002 227.6
Bi2Se3 (mp-541837) <1 0 1> <1 1 0> 0.013 253.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.016 43.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.020 271.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.023 253.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.027 43.8
Au (mp-81) <1 0 0> <0 0 1> 0.032 17.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.036 253.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.041 166.3
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.042 111.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.044 43.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.052 140.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.054 306.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.056 332.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.060 113.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.066 227.6
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.086 323.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.093 131.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.098 323.8
C (mp-66) <1 0 0> <0 0 1> 0.104 113.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.104 153.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.109 43.8
Ag (mp-124) <1 0 0> <0 0 1> 0.111 17.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.114 218.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.124 253.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.131 332.6
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.138 243.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.152 166.3
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.155 54.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.159 306.3
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.161 306.3
InP (mp-20351) <1 0 0> <0 0 1> 0.166 35.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.172 253.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.184 144.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.196 43.8
Cu (mp-30) <1 1 0> <0 0 1> 0.213 131.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.215 297.6
C (mp-48) <1 0 0> <1 0 1> 0.224 135.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.225 230.2
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.229 189.2
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.248 227.6
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.250 253.2
CdS (mp-672) <1 0 1> <0 0 1> 0.250 96.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.251 78.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.259 76.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.268 108.5
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.269 189.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.269 113.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.271 76.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
339 120 120 -0 0 0
120 339 120 0 0 0
120 120 284 0 0 0
-0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 124
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -1.2 0 0 0
-0.9 3.7 -1.2 0 0 0
-1.2 -1.2 4.5 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 8.1
Shear Modulus GV
103 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
186 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv
Final Energy/Atom
-7.8016 eV
Corrected Energy
-23.4049 eV
-23.4049 eV = -23.4049 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606746
  • 57651
  • 606748

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)