material

MgSe
ID:

mp-10760
DOI:

10.17188/1187342

Tags: High pressure experimental phase Magnesium selenide Magnesium selenide (1/1)

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
Non-magnetic
Formation Energy / Atom
-1.236 eV

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

Energy Above Hull / Atom
0.019 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
4.10 g/cm3

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

Decomposes To
MgSe
Band Gap
1.765 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
C (mp-66) <1 1 0> <1 1 0> 0.000 343.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 30.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 43.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.001 52.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.002 30.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.002 43.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.002 52.6
Ag (mp-124) <1 1 1> <1 1 1> 0.003 210.4
Au (mp-81) <1 1 1> <1 1 1> 0.003 210.4
C (mp-48) <1 1 0> <1 1 0> 0.006 300.7
Cu (mp-30) <1 1 1> <1 1 1> 0.011 157.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.011 210.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.019 128.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.020 151.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.020 257.7
Mg (mp-153) <1 1 1> <1 1 0> 0.024 300.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.027 151.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.030 60.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.035 43.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.037 212.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.038 212.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.044 210.4
C (mp-48) <1 0 0> <1 1 0> 0.045 171.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.048 171.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.048 210.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.052 151.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.053 210.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.055 212.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.060 334.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.062 257.7
Mg (mp-153) <0 0 1> <1 0 0> 0.065 212.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.065 151.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.072 128.9
Ni (mp-23) <1 0 0> <1 0 0> 0.080 60.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.082 151.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.083 91.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.083 243.0
Mg (mp-153) <1 1 0> <1 1 0> 0.084 85.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.086 343.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.087 243.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.092 157.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.096 212.6
Si (mp-149) <1 0 0> <1 0 0> 0.110 30.4
GaN (mp-804) <1 0 0> <1 0 0> 0.110 273.3
Al (mp-134) <1 1 0> <1 1 0> 0.111 257.7
Si (mp-149) <1 1 0> <1 1 0> 0.111 43.0
Si (mp-149) <1 1 1> <1 1 1> 0.111 52.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.116 30.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.117 43.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.118 52.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
112 32 32 0 0 0
32 112 32 0 0 0
32 32 112 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
10.3 -2.3 -2.3 0 0 0
-2.3 10.3 -2.3 0 0 0
-2.3 -2.3 10.3 0 0 0
0 0 0 23.6 0 0
0 0 0 0 23.6 0
0 0 0 0 0 23.6
Shear Modulus GV
41 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
NaCl (mp-22862) 0.0000 0.000 2
NdP (mp-2823) 0.0000 0.000 2
DyAs (mp-2627) 0.0000 0.000 2
PrBi (mp-23171) 0.0000 0.000 2
CeC (mp-22672) 0.0000 0.157 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 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: Mg_pv Se
Final Energy/Atom
-3.7825 eV
Corrected Energy
-7.5650 eV
-7.5650 eV = -7.5650 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 53946
  • 658987
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium selenide

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)