material

Al2HgSe4

ID:

mp-3038

DOI:

10.17188/1204794


Tags: Mercury 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
-0.692 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
5.01 g/cm3

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

Decomposes To
Stable
Band Gap
1.425 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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%)

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 34.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 172.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 172.9
Al (mp-134) <1 0 0> <0 0 1> 0.002 276.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 172.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.003 311.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 311.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.004 218.9
CdSe (mp-2691) <1 1 0> <1 0 1> 0.005 218.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.006 218.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.010 311.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.010 138.3
Au (mp-81) <1 0 0> <0 0 1> 0.011 34.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.017 311.2
Au (mp-81) <1 1 1> <0 0 1> 0.017 242.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.017 311.2
AlN (mp-661) <0 0 1> <1 1 0> 0.020 272.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.020 73.0
Ag (mp-124) <1 1 0> <1 0 1> 0.020 73.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.020 276.7
AlN (mp-661) <1 1 0> <1 1 0> 0.021 272.5
SiC (mp-8062) <1 1 0> <1 0 1> 0.025 218.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.027 218.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.029 276.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.029 192.7
C (mp-66) <1 1 0> <1 1 1> 0.030 291.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 242.1
Ag (mp-124) <1 1 1> <0 0 1> 0.036 242.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.036 138.3
GaTe (mp-542812) <1 0 1> <1 0 1> 0.037 291.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.038 172.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.042 276.7
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.043 218.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.044 90.8
AlN (mp-661) <1 0 0> <1 0 1> 0.045 218.9
InAs (mp-20305) <1 1 0> <1 0 1> 0.051 218.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.053 276.7
Au (mp-81) <1 1 0> <1 0 1> 0.053 73.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.055 90.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.057 345.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.058 192.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.061 311.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.063 192.7
C (mp-48) <1 0 1> <1 0 0> 0.063 257.0
GaN (mp-804) <1 1 1> <0 0 1> 0.065 276.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.069 311.2
CdS (mp-672) <0 0 1> <0 0 1> 0.069 242.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.070 272.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.071 276.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.072 321.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 20 26 -0 0 1
20 47 26 -0 -0 -1
26 26 49 0 0 -0
-0 -0 0 27 -0 -0
0 -0 0 -0 27 -0
1 -1 -0 -0 -0 24
Compliance Tensor Sij (10-12Pa-1)
30.6 -5.4 -13.3 0 0 -0.8
-5.4 30.6 -13.3 0 0 0.8
-13.3 -13.3 34.4 0 0 0
0 0 0 37.6 0 0
0 0 0 0 37.6 0
-0.8 0.8 0 0 0 41.4
Shear Modulus GV
20 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.18437 0.11997 0.00000
0.00000 0.00000 0.00000 -0.11997 0.18437 0.00000
0.04642 -0.04642 0.00000 0.00000 0.00000 0.11995
Piezoelectric Modulus ‖eijmax
0.11346 C/m2
Crystallographic Direction vmax
1.00000
0.50000
0.75000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.31 -0.11 -0.18
-0.11 7.26 -0.23
-0.18 -0.23 7.00
Dielectric Tensor εij (total)
12.43 -0.31 -0.53
-0.31 12.29 -0.66
-0.53 -0.66 11.55
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.19
Polycrystalline dielectric constant εpoly
(total)
12.09
Refractive Index n
2.68
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Al Se Hg
Final Energy/Atom
-3.8000 eV
Corrected Energy
-26.6001 eV
-26.6001 eV = -26.6001 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.73 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.73 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.53 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.53 eV
derivative discontinuity
functional
GLLB-SC
0.80 eV

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ICSD IDs
  • 33827
  • 25638

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)