material

Mg(AlSe2)2

ID:

mp-9479

DOI:

10.17188/1313270


Tags: Magnesium dialuminium selenide

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
Unknown
Formation Energy / Atom
-0.959 eV

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

Energy Above Hull / Atom
0.003 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
3.58 g/cm3

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

Decomposes To
MgSe + Al2Se3
Band Gap
1.053 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 253.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 213.2
Ge (mp-32) <1 1 1> <0 0 1> 0.006 173.2
C (mp-48) <1 0 0> <0 0 1> 0.022 213.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.023 213.2
AlN (mp-661) <0 0 1> <0 0 1> 0.023 159.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.025 93.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.028 173.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.031 213.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.031 213.2
Au (mp-81) <1 0 0> <0 0 1> 0.032 279.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.032 279.8
CdS (mp-672) <1 1 0> <0 0 1> 0.035 346.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.038 93.3
Ni (mp-23) <1 1 1> <0 0 1> 0.047 253.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.049 173.2
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.049 239.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.053 53.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.060 279.8
Ag (mp-124) <1 0 0> <0 0 1> 0.065 279.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.075 359.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.075 93.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.078 159.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.079 253.1
LaF3 (mp-905) <1 0 1> <0 0 1> 0.083 213.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.086 159.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.088 333.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.089 239.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.091 53.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.093 159.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.096 106.6
InP (mp-20351) <1 1 0> <0 0 1> 0.100 199.8
C (mp-66) <1 1 0> <0 0 1> 0.101 359.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.103 213.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.106 119.9
Si (mp-149) <1 1 0> <0 0 1> 0.111 213.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.114 213.2
InP (mp-20351) <1 0 0> <0 0 1> 0.114 279.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.127 173.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.127 213.2
AlN (mp-661) <1 0 1> <0 0 1> 0.131 359.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.137 333.1
Si (mp-149) <1 0 0> <0 0 1> 0.158 213.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.163 213.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.164 93.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.165 213.2
Au (mp-81) <1 1 0> <0 0 1> 0.181 199.8
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.194 279.8
Cu (mp-30) <1 0 0> <0 0 1> 0.197 346.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.198 266.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 27 2 -1 0 0
27 78 2 1 -0 0
2 2 5 0 -0 0
-1 1 0 2 0 -0
0 -0 -0 0 2 -1
0 0 0 -0 -1 26
Compliance Tensor Sij (10-12Pa-1)
14.8 -5 -4.6 11.5 0 0
-5 14.8 -4.6 -11.5 0 0
-4.6 -4.6 215.4 0 0 0
11.5 -11.5 0 598.9 0 0
0 0 0 0 598.9 23.1
0 0 0 0 23.1 39.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
22.37
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.80 -0.02 -0.18
-0.02 5.81 -0.11
-0.18 -0.11 4.60
Dielectric Tensor εij (total)
9.40 -0.05 -0.61
-0.05 9.46 -0.36
-0.61 -0.36 5.45
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.40
Polycrystalline dielectric constant εpoly
(total)
8.10
Refractive Index n
2.32
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Se
Final Energy/Atom
-4.2510 eV
Corrected Energy
-29.7573 eV
-29.7573 eV = -29.7573 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 83363

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)