material

CsAu

ID:

mp-2667

DOI:

10.17188/1201215


Tags: High pressure experimental phase Gold cesium (1/1) Cesium gold (1/1)

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
-0.324 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
6.51 g/cm3

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

Decomposes To
Stable
Band Gap
1.024 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 33.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 27.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 19.2
C (mp-66) <1 1 0> <1 1 0> 0.000 54.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 244.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 172.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 33.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 172.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 33.2
CdS (mp-672) <1 1 0> <1 1 0> 0.002 298.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 54.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.002 249.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 38.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.003 54.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.003 38.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.005 54.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 38.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.006 190.0
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.006 271.4
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.007 153.5
SiC (mp-7631) <1 0 1> <1 1 0> 0.007 190.0
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.008 199.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.009 54.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.009 38.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.010 96.0
InP (mp-20351) <1 1 0> <1 1 0> 0.011 298.6
BN (mp-984) <1 1 0> <1 0 0> 0.013 134.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 153.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 153.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.016 249.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.016 54.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 38.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.017 33.2
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.017 326.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.018 232.7
Ge (mp-32) <1 1 1> <1 1 1> 0.020 232.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.023 190.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.024 57.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.024 81.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.025 166.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.025 244.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.026 162.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.026 153.5
GaN (mp-804) <1 1 1> <1 0 0> 0.027 153.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.027 244.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.029 190.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.030 217.2
GaTe (mp-542812) <1 0 0> <1 1 1> 0.030 133.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.031 287.9
Mg (mp-153) <1 0 1> <1 1 0> 0.034 190.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 6 6 0 0 0
6 19 6 0 0 0
6 6 19 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
62.5 -14.8 -14.8 0 0 0
-14.8 62.5 -14.8 0 0 0
-14.8 -14.8 62.5 0 0 0
0 0 0 165.3 0 0
0 0 0 0 165.3 0
0 0 0 0 0 165.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 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: Cs_sv Au
Final Energy/Atom
-2.3915 eV
Corrected Energy
-4.7830 eV
-4.7830 eV = -4.7830 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150971
  • 58427
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium gold (1/1)

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)