material

Mg(ScSe2)2
ID:

mp-1001019
DOI:

10.17188/1271390

Tags: Magnesium scandium selenide (1/2/4)

Material Details

Final Magnetic Moment
0.000 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
-1.574 eV

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

Energy Above Hull / Atom
0.002 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
4.04 g/cm3

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

Decomposes To
Sc2Se3 + MgSe
Band Gap
1.240 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 642814 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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.

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0 eV
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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]
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.025 126.0
Mg (mp-153) <1 0 0> <1 0 0> 0.039 252.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.050 126.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.054 252.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.071 178.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.071 126.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.072 126.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.103 178.2
AlN (mp-661) <1 0 1> <1 1 0> 0.116 178.2
GaN (mp-804) <1 0 0> <1 0 0> 0.122 252.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.123 252.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.123 126.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.171 126.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.187 126.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.196 178.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.199 178.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.224 252.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.241 178.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.255 126.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.263 126.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.301 126.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.356 178.2
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.357 178.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.363 178.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.374 252.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.416 126.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.649 252.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
73 50 50 0 0 0
50 73 50 0 0 0
50 50 73 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
29.8 -12 -12 0 0 0
-12 29.8 -12 0 0 0
-12 -12 29.8 0 0 0
0 0 0 35.3 0 0
0 0 0 0 35.3 0
0 0 0 0 0 35.3
Shear Modulus GV
22 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe(NiO2)2 (mp-640147) 0.0034 0.010 3
Er2CdS4 (mp-3041) 0.0047 0.000 3
Mg(ScS2)2 (mp-14307) 0.0032 0.000 3
Tm2CdSe4 (mp-14620) 0.0013 0.007 3
Cr2CuS4 (mp-22803) 0.0025 0.157 3
Cr4FeCuS8 (mp-6685) 0.1212 0.000 4
Li2V3CrO8 (mp-853131) 0.1404 0.032 4
Li2NbV3O8 (mp-774016) 0.1580 0.006 4
Li2Fe3CuO8 (mp-772689) 0.1653 0.046 4
Li2V3CoO8 (mp-765546) 0.1585 0.223 4
Co3Se4 (mp-20456) 0.0151 0.000 2
Hf3N4 (mp-755988) 0.0030 0.016 2
Zr3N4 (mp-754381) 0.0049 0.035 2
Si3N4 (mp-2075) 0.0161 0.147 2
Ge3N4 (mp-476) 0.0137 0.109 2
Li14Mn22Cr3Cu3O56 (mp-735790) 0.3557 0.014 5
Li4Cr3Fe3(TeO8)2 (mp-773518) 0.3659 0.054 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.3455 0.069 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.3663 0.035 5
Li4Cr3Fe3(SbO8)2 (mp-771925) 0.3549 6.495 5
Li3MnFeCo(PO4)3 (mp-764809) 0.7435 0.014 6
Li3MnFeCo(PO4)3 (mp-764869) 0.7477 0.032 6
Li3MnFeCo(PO4)3 (mp-764969) 0.7415 0.057 6
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: Mg_pv Sc_sv Se
Final Energy/Atom
-5.6090 eV
Corrected Energy
-82.3021 eV
Uncorrected energy = -78.5261 eV Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV Corrected energy = -82.3021 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 642814
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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)