material

Ga2HgSe4

ID:

mp-4730

DOI:

10.17188/1208361


Tags: Mercury digallium selenide Mercury digallium tetraselenide

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
-0.773 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
5.71 g/cm3

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

Decomposes To
Stable
Band Gap
0.919 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

Electronic Structure

Topological data for ICSD ID 25645 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.

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 1 0> <1 0 1> 0.000 73.5
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
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 276.7
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
Au (mp-81) <1 1 0> <1 0 1> 0.008 73.5
PbSe (mp-2201) <1 1 0> <1 0 1> 0.008 220.4
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
TiO2 (mp-390) <1 1 1> <1 0 0> 0.011 324.1
Au (mp-81) <1 0 0> <0 0 1> 0.011 34.6
GaTe (mp-542812) <1 0 1> <1 0 1> 0.016 293.9
Cu (mp-30) <1 1 0> <1 1 1> 0.016 293.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.017 275.0
Au (mp-81) <1 1 1> <0 0 1> 0.017 242.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.017 311.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.017 311.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.018 220.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.020 276.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.029 194.4
CdSe (mp-2691) <1 1 0> <1 0 1> 0.029 220.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.029 276.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.030 324.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.031 311.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 242.1
Ag (mp-124) <1 1 1> <0 0 1> 0.035 242.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.036 138.3
Ni (mp-23) <1 0 0> <0 0 1> 0.037 311.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.038 172.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.040 259.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.042 276.7
C (mp-48) <1 0 1> <1 0 0> 0.042 259.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.050 324.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.053 324.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.053 276.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.056 345.8
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.057 220.4
AlN (mp-661) <1 0 0> <1 0 1> 0.061 220.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.061 311.2
GaN (mp-804) <1 1 0> <1 0 0> 0.062 259.3
GaN (mp-804) <1 1 1> <0 0 1> 0.064 276.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.066 194.4
Mg (mp-153) <1 1 0> <1 0 0> 0.067 259.3
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.067 220.4
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 20 26 0 0 0
20 47 26 0 0 -0
26 26 48 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 -0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
31.4 -5.4 -14.2 0 0 -0.5
-5.4 31.4 -14.2 0 0 0.5
-14.2 -14.2 36.4 0 0 0
0 0 0 38.9 0 0
0 0 0 0 38.9 0
-0.5 0.5 0 0 0 42.1
Shear Modulus GV
20 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.10548 -0.10115 0.00000
0.00000 0.00000 0.00000 0.10115 0.10548 0.00000
-0.01468 0.01468 0.00000 0.00000 0.00000 0.11953
Piezoelectric Modulus ‖eijmax
0.14614 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.72 0.00 0.00
0.00 8.72 0.00
0.00 0.00 8.31
Dielectric Tensor εij (total)
14.26 0.00 0.00
0.00 14.26 0.00
0.00 0.00 13.10
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.58
Polycrystalline dielectric constant εpoly
(total)
13.88
Refractive Index n
2.93
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2HgTe4 (mp-7910) 0.0773 0.000 3
Al2CdSe4 (mp-3159) 0.0985 0.000 3
Al2CdTe4 (mp-7909) 0.0906 0.000 3
Cd(GaSe2)2 (mp-3772) 0.0451 0.000 3
Al2HgSe4 (mp-3038) 0.0857 0.000 3
CaZnSO (mp-7204) 0.5382 0.010 4
Li2Ga2GeS6 (mp-554782) 0.5458 0.034 4
ZnAgPS4 (mp-558807) 0.3487 0.000 4
LiZnPS4 (mp-11175) 0.5457 0.000 4
ZnCu4(SnSe4)2 (mvc-14983) 0.5659 0.032 4
GeAs (mp-9548) 0.5721 0.003 2
SiAs2 (mp-978553) 0.5512 0.000 2
GaTe (mp-542812) 0.5540 0.003 2
C3N4 (mp-571653) 0.4663 0.497 2
As4C3 (mp-568505) 0.4442 0.872 2
Mn4Be3Si3TeO12 (mp-25022) 0.7428 0.000 5
Na4Ga3Si3ClO12 (mp-23656) 0.7448 0.000 5
Li4Ga3Si3IO12 (mp-557112) 0.7374 0.000 5
Li4Be3P3BrO12 (mp-554560) 0.7413 0.000 5
Be3Fe4Si3TeO12 (mp-704630) 0.7434 0.188 5
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: Ga_d Hg Se
Final Energy/Atom
-3.4099 eV
Corrected Energy
-25.7573 eV
Uncorrected energy = -23.8693 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -25.7573 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 83712
  • 290392
  • 290393
  • 25645
  • 290394
  • 188545
Submitted by
User remarks:
  • Mercury digallium 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)