material

Mg2Al2Se5

ID:

mp-29624

DOI:

10.17188/1204113


Tags: Dimagnesium dialuminum 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
-1.022 eV

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

Energy Above Hull / Atom
0.006 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
3.77 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
1.099 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.000 330.0
Ge (mp-32) <1 1 1> <0 0 1> 0.001 172.8
Ag (mp-124) <1 1 0> <1 0 0> 0.003 193.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.008 223.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.010 258.6
C (mp-48) <1 0 0> <0 0 1> 0.011 212.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.012 129.3
GaN (mp-804) <1 1 0> <1 0 0> 0.012 258.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.013 129.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.014 172.8
Au (mp-81) <1 1 0> <1 0 0> 0.014 193.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.015 323.2
Mg (mp-153) <1 1 0> <1 0 0> 0.016 258.6
GaN (mp-804) <1 0 0> <1 0 0> 0.019 258.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.019 129.3
GaP (mp-2490) <1 1 0> <1 0 0> 0.023 129.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.024 212.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.024 212.7
Au (mp-81) <1 0 0> <0 0 1> 0.025 279.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.027 258.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.027 323.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.030 172.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.032 53.2
C (mp-48) <1 0 1> <1 0 1> 0.035 198.0
AlN (mp-661) <0 0 1> <0 0 1> 0.039 159.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.041 93.0
Ag (mp-124) <1 0 0> <0 0 1> 0.047 279.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.049 239.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.049 323.2
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.050 264.0
CdS (mp-672) <1 1 0> <0 0 1> 0.051 345.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.054 252.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.054 279.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.058 93.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.059 159.5
C (mp-66) <1 1 0> <1 0 0> 0.061 193.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.061 129.3
LaF3 (mp-905) <1 0 1> <0 0 1> 0.063 212.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.063 53.2
Ni (mp-23) <1 1 0> <1 0 0> 0.064 193.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.065 159.5
GaN (mp-804) <1 0 1> <1 0 0> 0.067 193.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.067 323.2
Ni (mp-23) <1 1 1> <0 0 1> 0.068 252.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.069 330.0
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.070 330.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.072 264.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.076 358.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.077 239.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 27 3 -1 -0 0
27 83 3 1 0 0
3 3 3 -0 -0 0
-1 1 -0 2 0 0
-0 0 -0 0 2 -1
0 0 0 0 -1 28
Compliance Tensor Sij (10-12Pa-1)
14 -4.5 -7.8 11.1 0 0
-4.5 14 -7.8 -11.1 0 0
-7.8 -7.8 311.6 0 0 0
11.1 -11.1 0 470.9 0 0
0 0 0 0 470.9 22.2
0 0 0 0 22.2 37.1
Shear Modulus GV
15 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
24.36
Poisson's Ratio
0.23

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
-4.1475 eV
Corrected Energy
-37.3278 eV
-37.3278 eV = -37.3278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41928

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)