material

ScMn2

ID:

mp-2039

DOI:

10.17188/1195519


Tags: Scandium manganese (1/2) Manganese scandium (2/1)

Material Details

Final Magnetic Moment
-0.010 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
-0.143 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
6.16 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 269.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.003 275.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 62.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.012 197.0
Al (mp-134) <1 1 0> <1 0 0> 0.015 275.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.016 269.8
Au (mp-81) <1 1 1> <0 0 1> 0.023 269.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.025 204.7
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.028 285.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.034 157.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.040 269.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.040 204.7
GaN (mp-804) <0 0 1> <0 0 1> 0.043 62.3
ZnO (mp-2133) <1 0 1> <1 0 1> 0.046 178.1
Cu (mp-30) <1 1 1> <0 0 1> 0.047 269.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.051 136.5
BN (mp-984) <1 1 1> <1 0 0> 0.051 236.4
Te2W (mp-22693) <1 0 0> <1 0 0> 0.058 197.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.063 228.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.065 311.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.065 197.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.066 62.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.067 62.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.067 269.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.070 228.3
ZnO (mp-2133) <1 1 1> <1 1 1> 0.073 285.3
Al (mp-134) <1 0 0> <1 0 0> 0.075 197.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.091 197.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.097 68.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.097 157.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.099 273.0
SiC (mp-11714) <1 0 0> <1 0 1> 0.101 311.7
C (mp-66) <1 0 0> <0 0 1> 0.103 228.3
BN (mp-984) <1 1 0> <0 0 1> 0.110 269.8
AlN (mp-661) <1 0 1> <0 0 1> 0.115 269.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.123 197.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.136 315.2
InP (mp-20351) <1 1 1> <0 0 1> 0.143 62.3
Mg (mp-153) <0 0 1> <0 0 1> 0.146 62.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.150 166.0
AlN (mp-661) <1 1 1> <0 0 1> 0.154 311.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.158 269.8
Ge (mp-32) <1 0 0> <1 0 0> 0.158 197.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.164 197.0
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.169 285.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.177 197.0
CdS (mp-672) <1 0 0> <0 0 1> 0.178 228.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.181 332.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.185 145.3
C (mp-66) <1 1 0> <1 1 0> 0.193 273.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 157 120 0 0 0
157 233 120 0 0 0
120 120 243 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
8.4 -4.8 -1.8 0 0 0
-4.8 8.4 -1.8 0 0 0
-1.8 -1.8 5.9 0 0 0
0 0 0 34.5 0 0
0 0 0 0 34.5 0
0 0 0 0 0 26.4
Shear Modulus GV
40 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Mn_pv
Final Energy/Atom
-8.3593 eV
Corrected Energy
-100.3119 eV
-100.3119 eV = -100.3119 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108596
  • 109246

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)