material

Sc(MnAl2)4

ID:

mp-31081

DOI:

10.17188/1205408


Tags: Scandium manganese aluminium (1/4/8)

Material Details

Final Magnetic Moment
7.443 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
-0.333 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
4.12 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.003 150.4
Si (mp-149) <1 0 0> <0 0 1> 0.020 150.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.024 150.4
Ge (mp-32) <1 0 0> <0 0 1> 0.025 300.8
BN (mp-984) <1 1 0> <1 0 0> 0.025 134.2
BN (mp-984) <0 0 1> <1 0 1> 0.026 87.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.040 150.4
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.049 262.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.053 313.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.071 300.8
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.079 189.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.079 268.3
TiO2 (mp-390) <1 0 0> <1 1 1> 0.082 294.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.084 150.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.089 316.2
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.092 253.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.108 150.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.111 300.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.123 313.1
BN (mp-984) <1 1 1> <1 0 0> 0.124 134.2
C (mp-48) <1 0 0> <1 1 0> 0.131 189.7
C (mp-48) <1 0 1> <1 1 1> 0.151 98.3
Ni (mp-23) <1 1 0> <1 0 0> 0.162 313.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.166 75.2
Au (mp-81) <1 0 0> <0 0 1> 0.172 300.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.186 300.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.189 75.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.194 189.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.196 189.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.205 223.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.250 134.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.252 126.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.258 75.2
C (mp-48) <1 1 0> <1 0 0> 0.260 134.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.272 300.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.274 134.2
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.329 189.7
BN (mp-984) <1 0 1> <1 0 0> 0.332 223.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.333 313.1
GaN (mp-804) <1 0 1> <1 1 0> 0.342 189.7
GaN (mp-804) <1 0 0> <1 0 0> 0.345 134.2
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.350 189.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.352 63.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.354 223.6
Mg (mp-153) <1 0 1> <1 1 0> 0.367 189.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.379 189.7
AlN (mp-661) <1 1 1> <1 1 0> 0.381 253.0
GaSb (mp-1156) <1 1 1> <1 0 0> 0.399 134.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.401 134.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.401 134.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 40 40 0 0 -0
40 238 30 0 0 0
40 30 238 0 0 -0
0 0 0 53 -0 0
0 0 0 -0 70 0
-0 0 -0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.7 -0.7 0 0 0
-0.7 4.4 -0.4 0 0 0
-0.7 -0.4 4.4 0 0 0
0 0 0 18.8 0 0
0 0 0 0 14.3 0
0 0 0 0 0 14.3
Shear Modulus GV
78 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Mn_pv Al
Final Energy/Atom
-5.9448 eV
Corrected Energy
-77.2821 eV
-77.2821 eV = -77.2821 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99142

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)