material

Sc
ID:

mp-67
DOI:

10.17188/1281735

Tags: Scandium hydride (1/0.43) Scandium Scandium - alpha

Material Details

Final Magnetic Moment
0.428 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
0.000 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
3.02 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

Electronic Structure

Topological data for ICSD ID 43587 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%)

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.000 102.8
BN (mp-984) <0 0 1> <0 0 1> 0.001 38.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 66.9
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.002 255.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 181.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.002 51.4
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.002 89.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.003 229.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 9.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 9.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.008 66.9
Ag (mp-124) <1 1 0> <1 0 1> 0.009 98.1
Mg (mp-153) <0 0 1> <0 0 1> 0.012 114.7
Au (mp-81) <1 1 0> <1 0 1> 0.014 98.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.014 229.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.016 181.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.023 95.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.023 124.2
C (mp-66) <1 1 1> <0 0 1> 0.028 66.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.028 28.7
Mg (mp-153) <1 0 0> <1 0 1> 0.032 117.7
SiC (mp-7631) <1 0 1> <1 1 0> 0.032 237.4
GaN (mp-804) <1 0 0> <1 0 1> 0.034 117.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 296.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.036 114.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.037 66.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.039 238.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.041 325.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.044 305.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.044 38.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.046 66.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.053 305.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.055 124.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.056 66.9
Mg (mp-153) <1 0 1> <1 1 1> 0.061 93.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.063 324.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.068 152.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.070 181.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.070 152.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.071 311.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.077 137.1
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.077 148.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.078 218.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.078 229.3
C (mp-48) <1 0 0> <1 0 0> 0.082 154.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.083 255.0
CdS (mp-672) <0 0 1> <0 0 1> 0.084 181.6
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
1.25 J/m2 (0.08 eV/Å2)
Weighted work function Φ
3.12 eV
Shape factor η
5.02
Surface energy anisotropy αγ
0.037
Miller Indices
(hklm) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(1010) 1.20, 0.07 3.35 0.15
(1011) 1.22, 0.08 2.98 0.44
(2130) 1.26, 0.08 3.09 0.06
(1120) 1.26, 0.08 3.09 0.06
(0001) 1.27, 0.08 3.39 0.11
(2131) 1.31, 0.08 2.84 0.02
(2241) 1.32, 0.08 2.89 0.00
(2112) 1.34, 0.08 3.10 0.04
(1012) 1.34, 0.08 3.20 0.12
(2132) 1.35, 0.08 3.03 0.00
(1121) 1.38, 0.09 2.88 0.00
(2021) 1.42, 0.09 2.66 0.00

Grain Boundaries

Reference for grain boundary energies and properties:
Sigma, Σ
 type
rotation axis rotation angle GB plane Energy, 𝛾GB
(J/m2) 		Work of Separation, Wsep
(J/m2) 		Structure
(CIF)
7 twist [0001] 21.79 (0001) 0.29 2.24

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
98 34 30 0 0 0
34 98 30 0 0 0
30 30 89 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
12.3 -3.4 -3 0 0 0
-3.4 12.3 -3 0 0 0
-3 -3 13.2 0 0 0
0 0 0 35.8 0 0
0 0 0 0 35.8 0
0 0 0 0 0 31.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.26

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -6.332 24.713 2.990 2.949
pack_evans_james -6.332 24.712 0.332 2.321
vinet -6.333 24.708 3.016 3.508
tait -6.333 24.701 0.336 4.407
birch_euler -6.333 24.708 0.376 -0.653
pourier_tarantola -6.333 24.708 0.056 1.331
birch_lagrange -6.336 24.719 0.202 5.135
murnaghan -6.332 24.725 0.326 2.256
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2714 0.028 4
CrFeCoNi (mp-1012640) 0.1551 0.065 4
CrFeCoNi (mp-1096923) 0.3930 0.193 4
Sm3Er (mp-979614) 0.0016 0.022 2
Sm3Y (mp-979234) 0.0026 0.022 2
PmHo (mp-973796) 0.0026 0.026 2
MoRu3 (mp-975834) 0.0058 0.000 2
Tc3Os (mp-862779) 0.0103 0.000 2
Tm (mp-1056924) 0.0098 0.004 1
Be (mp-87) 0.0131 0.000 1
Ti (mp-46) 0.0104 0.004 1
Hf (mp-103) 0.0098 0.000 1
Fe (mp-136) 0.0070 0.098 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
-6.3325 eV
Corrected Energy
-12.6649 eV
-12.6649 eV = -12.6649 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 102654
  • 52411
  • 638459
  • 164088
  • 164097
  • 164095
  • 164091
  • 651795
  • 651802
  • 164089
  • 43711
  • 651796
  • 164099
  • 164092
  • 164090
  • 164093
  • 164094
  • 43587
  • 426973
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User remarks:
  • Scandium

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)