material

Sc
ID:

mp-36
DOI:

10.17188/1207111

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: Scandium - beta Scandium - HP High pressure experimental phase Scandium

Material Details

Final Magnetic Moment
0.003 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
0.049 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.049 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
3.03 g/cm3

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

Decomposes To
Sc
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-48) <0 0 1> <1 1 1> 0.001 37.0
BN (mp-984) <0 0 1> <1 1 1> 0.001 147.8
Au (mp-81) <1 1 0> <1 1 0> 0.005 271.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.007 192.0
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.010 241.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.011 192.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.011 192.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.011 258.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.014 106.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.015 128.0
AlN (mp-661) <0 0 1> <1 1 1> 0.017 110.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.022 192.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.032 184.8
Ag (mp-124) <1 1 0> <1 1 0> 0.032 271.5
C (mp-48) <1 0 1> <1 0 0> 0.033 320.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.035 331.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.040 192.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.040 331.9
Ni (mp-23) <1 1 1> <1 1 1> 0.042 147.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.046 42.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.047 331.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.051 60.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.055 170.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.056 331.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.058 331.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.060 241.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.063 241.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.070 90.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.072 234.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.080 331.9
Ag (mp-124) <1 0 0> <1 0 0> 0.086 85.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.087 21.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.095 37.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.099 258.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.110 90.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.113 110.9
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.116 258.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.134 331.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.137 320.0
KCl (mp-23193) <1 1 1> <1 0 0> 0.140 213.3
SiC (mp-7631) <1 1 1> <1 1 0> 0.141 241.4
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.150 128.0
Cu (mp-30) <1 0 0> <1 0 0> 0.156 106.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.157 192.0
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.159 271.5
Au (mp-81) <1 0 0> <1 0 0> 0.161 85.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.166 90.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.166 128.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.174 149.3
CdS (mp-672) <1 1 1> <1 1 0> 0.174 211.2
Up to 50 entries displayed.
†minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
1.20 J/m2 (0.08 eV/Å2)
Weighted work function Φ
3.05 eV
Shape factor η
5.03
Surface energy anisotropy αγ
0.042
Miller Indices
(hkl) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(110) 1.15, 0.07 2.88 0.23
(001) 1.15, 0.07 2.76 0.12
(101) 1.19, 0.07 3.28 0.29
(201) 1.24, 0.08 3.15 0.10
(221) 1.25, 0.08 2.47 0.01
(112) 1.27, 0.08 3.14 0.12
(100) 1.27, 0.08 3.14 0.03
(210) 1.27, 0.08 2.91 0.02
(103) 1.29, 0.08 3.08 0.02
(102) 1.29, 0.08 3.11 0.01
(111) 1.29, 0.08 2.79 0.01
(212) 1.29, 0.08 3.10 0.04
(211) 1.32, 0.08 3.00 0.00

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
67 43 43 0 0 0
43 67 43 0 0 0
43 43 67 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
30 -11.7 -11.7 0 0 0
-11.7 30 -11.7 0 0 0
-11.7 -11.7 30 0 0 0
0 0 0 31.2 0 0
0 0 0 0 31.2 0
0 0 0 0 0 31.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
1.25
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1092 0.003 3
CrCoPt2 (mp-570863) 0.0473 0.036 3
LiCa6Ge (mp-12609) 0.0035 0.194 3
GaFeNi2 (mp-1065359) 0.0393 0.074 3
GaCo2Ni (mp-1018060) 0.0139 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2137 0.030 4
CrFeCoNi (mp-1012640) 0.3592 0.060 4
CrFeCoNi (mp-1096923) 0.4006 0.132 4
RbCa3 (mp-975404) 0.0002 0.230 2
PrSm3 (mp-975812) 0.0007 0.016 2
Ir3Ru (mp-974358) 0.0008 0.000 2
Pa3Al (mp-862848) 0.0007 0.000 2
Mg3Al (mp-1094961) 0.0007 0.062 2
As (mp-1096826) 0.0030 0.550 1
Eu (mp-623532) 0.0035 0.042 1
He (mp-614456) 0.0035 0.009 1
Au (mp-81) 0.0035 0.000 1
Th (mp-37) 0.0031 0.000 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
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv
Final Energy/Atom
-6.2862 eV
Corrected Energy
-6.2862 eV
-6.2862 eV = -6.2862 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 164103
  • 52410
  • 164101
  • 41502
  • 164102
  • 164100
  • 164098
  • 651797
  • 164096
  • 52409
Submitted by
User remarks:
  • Scandium - beta
  • High pressure experimental phase

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)