material

AuSe

ID:

mp-2793

DOI:

10.17188/1202085

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

Tags: Gold selenide - beta

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
-0.101 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 ↑ ↓

  • 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
15.40 0.00 0.00
0.00 6.21 1.66
0.00 1.66 10.66
Dielectric Tensor εij (total)
16.80 0.00 0.00
0.00 6.27 1.69
0.00 1.69 10.80
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.76
Polycrystalline dielectric constant εpoly
(total)
11.29
Refractive Index n
3.28
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
500
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
  • 73700
  • 73669

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)