material

ScAlCo2

ID:

mp-862602

DOI:

10.17188/1309478


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
-0.508 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
5.88 g/cm3

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

Decomposes To
Stable
Band Gap
0.090 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
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]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.010 214.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.019 62.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.020 62.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.021 322.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 143.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.029 62.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.029 50.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.029 35.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.039 152.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.044 250.7
InP (mp-20351) <1 1 1> <1 1 1> 0.064 62.0
InP (mp-20351) <1 1 0> <1 1 0> 0.064 50.7
InP (mp-20351) <1 0 0> <1 0 0> 0.065 35.8
Mg (mp-153) <0 0 1> <1 1 1> 0.066 62.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.068 250.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.085 286.5
GaN (mp-804) <0 0 1> <1 1 1> 0.088 62.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.094 71.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.101 303.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.102 50.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.103 35.8
CdS (mp-672) <0 0 1> <1 1 1> 0.104 62.0
C (mp-48) <0 0 1> <1 0 0> 0.106 250.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.124 186.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.125 152.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.139 179.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.147 250.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.148 214.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.156 322.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.163 286.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.170 322.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.175 286.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.181 250.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.184 179.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.191 186.1
AlN (mp-661) <1 0 1> <1 1 0> 0.195 253.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.204 101.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.206 71.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.221 179.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.231 286.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.232 358.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.233 358.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.245 303.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.252 286.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.254 179.1
AlN (mp-661) <1 1 1> <1 1 0> 0.256 202.6
C (mp-66) <1 1 0> <1 1 0> 0.265 202.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.267 62.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.269 310.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.272 322.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
275 84 84 0 0 0
84 275 84 0 0 0
84 84 275 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
4.2 -1 -1 0 0 0
-1 4.2 -1 0 0 0
-1 -1 4.2 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
91 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.24

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
K3Sc (mp-973535) 0.0000 0.607 2
V3Ru (mp-865382) 0.0000 0.000 2
PrCd3 (mp-862755) 0.0000 0.000 2
Tl3Si (mp-972082) 0.0000 0.350 2
ErTa3 (mp-984707) 0.0000 0.363 2
AlFeRh2 (mp-861953) 0.0000 0.000 3
NaLaAu2 (mp-865098) 0.0000 0.000 3
Tm2CoCu (mp-979043) 0.0000 0.000 3
LiLu2Ir (mp-861964) 0.0000 0.000 3
Li2InSn (mp-865737) 0.0000 0.000 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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
432
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Al Co
Final Energy/Atom
-6.5828 eV
Corrected Energy
-26.3311 eV
-26.3311 eV = -26.3311 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)