material

Sc2Sb
ID:

mp-7192
DOI:

10.17188/1282080

Tags: Scandium antimonide (2/1)

Material Details

Final Magnetic Moment
0.009 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.781 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
5.00 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 409586 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.010 71.6
InP (mp-20351) <1 1 0> <1 0 1> 0.013 151.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.021 161.0
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.021 301.8
Ni (mp-23) <1 0 0> <0 0 1> 0.026 161.0
CdS (mp-672) <1 0 1> <0 0 1> 0.027 196.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.030 143.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.031 35.8
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.042 264.2
InP (mp-20351) <1 0 0> <0 0 1> 0.044 35.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.061 94.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.068 166.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.071 188.0
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.085 125.3
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.087 339.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.089 71.6
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.092 188.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.093 133.0
AlN (mp-661) <1 0 1> <1 0 0> 0.095 265.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.097 17.9
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.103 161.0
C (mp-48) <1 1 0> <1 0 0> 0.103 33.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.114 286.3
PbS (mp-21276) <1 1 0> <1 0 1> 0.116 151.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.117 268.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.123 113.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.133 133.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.136 89.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.137 196.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.137 214.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.144 286.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.148 340.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.156 161.0
AlN (mp-661) <1 1 1> <1 1 1> 0.156 201.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.165 89.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.167 232.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.168 232.7
CsI (mp-614603) <1 1 0> <1 0 0> 0.174 265.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.176 232.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.186 188.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.186 71.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.191 89.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.201 188.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.207 232.6
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.210 188.7
CsI (mp-614603) <1 0 0> <1 1 0> 0.218 188.0
MgO (mp-1265) <1 1 0> <1 0 1> 0.225 75.5
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.229 265.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.232 161.0
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.235 141.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
113 55 40 0 0 0
55 113 40 0 0 0
40 40 161 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
12.1 -5.4 -1.7 0 0 0
-5.4 12.1 -1.7 0 0 0
-1.7 -1.7 7.1 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 17.5
Shear Modulus GV
42 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuTiGe (mp-19959) 0.2944 0.000 3
DyScSb (mp-1018677) 0.2660 0.000 3
TbScSb (mp-1071036) 0.2639 0.000 3
TmTiGe (mp-15293) 0.3074 0.000 3
HfCuGe (mp-1077453) 0.2875 0.000 3
Sr2Sb (mp-15624) 0.3349 0.030 2
Sr2Bi (mp-29619) 0.3260 0.025 2
Ba2Bi (mp-567872) 0.3373 0.025 2
Mn2As (mp-610522) 0.2848 0.065 2
Ca2Sb (mp-9925) 0.3260 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Sb
Final Energy/Atom
-6.3794 eV
Corrected Energy
-38.6607 eV
Uncorrected energy = -38.2767 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -38.6607 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 651511
  • 409586
Submitted by
User remarks:
  • Scandium antimonide (2/1)

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)