material

Al3Cr

ID:

mp-867780

DOI:

10.17188/1312154


Material Details

Final Magnetic Moment
1.197 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.132 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
3.82 g/cm3

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

Decomposes To
Stable
Band Gap
0.033 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 157.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 157.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.008 216.4
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.012 270.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.013 128.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.013 128.7
C (mp-66) <1 0 0> <0 0 1> 0.017 114.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.024 228.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.025 114.4
BN (mp-984) <0 0 1> <0 0 1> 0.026 114.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.027 228.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.027 91.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.029 128.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.031 91.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.034 114.4
InP (mp-20351) <1 0 0> <0 0 1> 0.037 71.5
Al (mp-134) <1 1 0> <1 0 0> 0.038 91.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.041 71.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.042 336.6
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.043 168.9
SiC (mp-7631) <1 1 0> <1 0 0> 0.044 244.8
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.051 236.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.058 214.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.062 128.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.067 100.1
ZnO (mp-2133) <1 1 0> <1 1 1> 0.070 91.2
SiC (mp-7631) <1 1 1> <0 0 1> 0.072 243.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.073 157.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.086 228.8
GaSe (mp-1943) <1 0 0> <1 0 1> 0.087 67.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.108 14.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.110 236.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.114 128.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.116 71.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.119 128.7
Al (mp-134) <1 0 0> <0 0 1> 0.124 128.7
Cu (mp-30) <1 1 0> <1 0 1> 0.124 168.9
AlN (mp-661) <1 0 0> <0 0 1> 0.127 157.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.131 314.6
BN (mp-984) <1 0 1> <1 0 0> 0.132 61.2
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.133 136.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.141 257.4
GaSe (mp-1943) <1 0 1> <0 0 1> 0.142 271.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.155 91.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.161 214.5
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.163 270.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.166 300.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.166 328.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.179 122.4
Mg (mp-153) <0 0 1> <0 0 1> 0.180 157.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 103 41 0 0 0
103 180 41 -0 0 0
41 41 233 -0 0 0
0 -0 -0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
8.3 -4.6 -0.7 0 0 0
-4.6 8.3 -0.7 0 0 0
-0.7 -0.7 4.5 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 8.4
Shear Modulus GV
89 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv
Final Energy/Atom
-5.3526 eV
Corrected Energy
-21.4106 eV
-21.4106 eV = -21.4106 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)