material

Re2AuSe
ID:

mp-631573
DOI:

10.17188/1279261

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
0.894 eV

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

Energy Above Hull / Atom
1.044 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
16.24 g/cm3

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

Decomposes To
ReSe2 + Au + Re
Band Gap
0.000 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 291.8
AlN (mp-661) <0 0 1> <1 0 0> 206.4
AlN (mp-661) <1 0 0> <1 0 0> 288.9
AlN (mp-661) <1 0 1> <1 1 0> 175.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 175.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 214.4
GaAs (mp-2534) <1 0 0> <1 0 0> 165.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 41.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 58.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 71.5
GaN (mp-804) <0 0 1> <1 0 0> 288.9
GaN (mp-804) <1 0 0> <1 0 0> 206.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 285.9
KCl (mp-23193) <1 0 0> <1 0 0> 41.3
KCl (mp-23193) <1 1 0> <1 1 0> 58.4
KCl (mp-23193) <1 1 1> <1 1 1> 71.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 175.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 330.2
InAs (mp-20305) <1 0 0> <1 0 0> 330.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 165.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 82.5
CdS (mp-672) <0 0 1> <1 1 0> 233.5
CdS (mp-672) <1 1 1> <1 0 0> 206.4
LiF (mp-1138) <1 0 0> <1 0 0> 82.5
Te2W (mp-22693) <0 0 1> <1 1 0> 175.1
Te2W (mp-22693) <1 0 0> <1 0 0> 288.9
Te2W (mp-22693) <1 0 1> <1 0 0> 206.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 206.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 233.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 330.2
TePb (mp-19717) <1 0 0> <1 0 0> 41.3
TePb (mp-19717) <1 1 0> <1 1 0> 58.4
TePb (mp-19717) <1 1 1> <1 1 1> 71.5
Te2Mo (mp-602) <0 0 1> <1 1 0> 291.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 285.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 285.9
Te2Mo (mp-602) <1 1 0> <1 1 1> 285.9
Ag (mp-124) <1 1 1> <1 1 1> 214.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 206.4
GaSe (mp-1943) <0 0 1> <1 0 0> 123.8
GaSe (mp-1943) <1 1 0> <1 1 0> 116.7
BN (mp-984) <0 0 1> <1 1 1> 71.5
BN (mp-984) <1 0 0> <1 0 0> 288.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 71.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 233.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 175.1
Al (mp-134) <1 0 0> <1 0 0> 82.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 165.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 175.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 233.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
208 207 207 0 0 0
207 208 207 0 0 0
207 207 208 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
761.7 -380 -380 0 0 0
-380 761.7 -380 0 0 0
-380 -380 761.7 0 0 0
0 0 0 60.5 0 0
0 0 0 0 60.5 0
0 0 0 0 0 60.5
Shear Modulus GV
10 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
42.90
Poisson's Ratio
0.49

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyYTl2 (mp-979434) 0.0000 0.002 3
Ta2CdBi (mp-631451) 0.0000 0.776 3
TeOsCl2 (mp-631398) 0.0000 1.148 3
SiTe2Os (mp-631362) 0.0000 0.999 3
Dy2RuRh (mp-865222) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
Sr3Yb (mp-981378) 0.0000 0.026 2
Rb3V (mp-974743) 0.0000 0.919 2
Mg3Sb (mp-1094520) 0.0000 0.216 2
K3Re (mp-1066388) 0.0000 1.502 2
Mg3Cd (mp-1038832) 0.0000 0.044 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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: Re_pv Au Se
Final Energy/Atom
-7.0188 eV
Corrected Energy
-28.0753 eV
-28.0753 eV = -28.0753 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)