material

AuSe

ID:

mp-2793

DOI:

10.17188/1202085

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Gold selenide - beta High pressure experimental phase

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
-0.101 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
8.22 g/cm3

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

Decomposes To
Stable
Band Gap
0.262 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.001 106.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.002 178.1
GaN (mp-804) <1 0 0> <1 0 0> 0.003 169.2
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.005 249.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.006 314.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.006 106.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.006 48.3
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.007 138.6
Ni (mp-23) <1 0 0> <0 0 1> 0.007 284.9
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.007 249.3
Ga2O3 (mp-886) <1 1 1> <1 1 0> 0.009 256.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.009 314.2
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.010 277.2
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.013 189.5
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.013 297.3
AlN (mp-661) <1 0 0> <0 0 1> 0.013 142.5
BN (mp-984) <1 1 1> <0 1 0> 0.013 237.8
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.014 178.4
InP (mp-20351) <1 0 0> <1 1 0> 0.014 320.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.017 120.9
PbS (mp-21276) <1 0 0> <1 1 0> 0.018 320.9
WSe2 (mp-1821) <1 0 0> <1 0 -1> 0.019 151.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.022 178.1
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.022 249.3
Ag (mp-124) <1 0 0> <0 1 0> 0.025 297.3
MgO (mp-1265) <1 1 0> <1 1 1> 0.026 76.2
Au (mp-81) <1 1 0> <0 1 0> 0.027 297.3
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.028 138.6
MgO (mp-1265) <1 0 0> <1 0 -1> 0.028 303.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.030 228.5
Au (mp-81) <1 0 0> <0 1 0> 0.030 297.3
GaN (mp-804) <1 1 0> <1 1 1> 0.031 228.5
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.032 113.7
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.033 76.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.034 190.5
Mg (mp-153) <1 0 0> <1 0 0> 0.034 169.2
AlN (mp-661) <0 0 1> <1 0 0> 0.035 217.5
Ag (mp-124) <1 1 0> <0 1 0> 0.035 297.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.038 217.5
Mg (mp-153) <1 1 0> <1 1 1> 0.040 228.5
SiC (mp-11714) <1 1 1> <1 0 1> 0.041 333.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.041 217.5
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.041 118.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.042 217.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.042 320.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.042 178.1
NdGaO3 (mp-3196) <1 0 0> <1 0 -1> 0.042 341.2
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.050 241.7
Si (mp-149) <1 1 1> <1 0 0> 0.053 314.2
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 0.054 227.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 3 4 0 -0 0
3 73 11 0 2 0
4 11 26 0 -2 0
0 0 0 9 0 1
-0 2 -2 0 4 0
0 0 0 1 0 1
Compliance Tensor Sij (10-12Pa-1)
389.2 -8.5 -62.8 0 3.2 0
-8.5 15.1 -5.2 0 -7.9 0
-62.8 -5.2 52.4 0 17.2 0
0 0 0 126.8 0 -113
3.2 -7.9 17.2 0 232.7 0
0 0 0 -113 0 839.8
Shear Modulus GV
9 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
14.99
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgHgO2 (mp-997001) 0.7155 0.032 3
CuHgO2 (mp-996973) 0.7151 0.044 3
C3N (mp-1014298) 0.6977 1.794 2
AuSe (mp-570325) 0.6839 0.009 2
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: Se Au
Final Energy/Atom
-3.4826 eV
Corrected Energy
-13.9304 eV
-13.9304 eV = -13.9304 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73669
  • 73700
Submitted by
User remarks:
  • Gold selenide - beta
  • High pressure experimental phase

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)