material

CsAuBr3
ID:

mp-569548
DOI:

10.17188/1275151

Tags: High pressure experimental phase Dicesium digold(I,III) hexabromide Dicesium dibromoaurate(I) tetrabromoaurate(III)

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
-0.911 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
5.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.652 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/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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) <0 0 1> <1 0 0> 279.0
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 224.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 314.3
GaAs (mp-2534) <1 0 0> <1 1 0> 131.5
GaAs (mp-2534) <1 1 0> <1 0 0> 93.0
GaAs (mp-2534) <1 1 1> <1 0 1> 112.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 314.3
GaN (mp-804) <1 0 0> <0 0 1> 251.4
KCl (mp-23193) <1 0 0> <0 0 1> 314.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 93.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 62.9
InAs (mp-20305) <1 0 0> <0 0 1> 314.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 131.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 93.0
ZnSe (mp-1190) <1 1 1> <1 0 1> 112.3
Ag (mp-124) <1 0 0> <1 0 0> 279.0
GaSe (mp-1943) <0 0 1> <1 0 0> 279.0
BN (mp-984) <1 1 0> <0 0 1> 314.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 93.0
CdS (mp-672) <1 0 0> <0 0 1> 314.3
CdS (mp-672) <1 0 1> <1 0 1> 224.5
CdS (mp-672) <1 1 1> <0 0 1> 251.4
Al (mp-134) <1 1 0> <1 0 0> 93.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 251.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 314.3
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 224.5
BN (mp-984) <1 0 0> <0 0 1> 188.6
BN (mp-984) <1 0 1> <1 0 1> 224.5
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 224.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 314.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 314.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 263.1
C (mp-66) <1 0 0> <0 0 1> 62.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 62.9
Al (mp-134) <1 0 0> <1 1 0> 131.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 188.6
CdTe (mp-406) <1 1 0> <1 0 0> 186.0
TeO2 (mp-2125) <0 0 1> <1 1 0> 131.5
SiC (mp-7631) <1 0 1> <0 0 1> 251.4
PbS (mp-21276) <1 0 0> <1 0 0> 279.0
GaP (mp-2490) <1 1 0> <0 0 1> 314.3
GaP (mp-2490) <1 1 1> <0 0 1> 314.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 279.0
MgO (mp-1265) <1 0 0> <0 0 1> 314.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 279.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 314.3
InP (mp-20351) <1 0 0> <1 0 0> 279.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 93.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 62.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 188.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
19 11 16 0 0 0
11 19 16 0 0 0
16 16 36 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
89.5 -27.2 -27.6 0.0 -0.0 -0.0
-27.2 89.5 -27.6 -0.0 0.0 -0.0
-27.6 -27.6 52.2 -0.0 -0.0 0.0
0.0 -0.0 -0.0 374.0 -0.0 -0.0
-0.0 0.0 -0.0 -0.0 374.0 -0.0
-0.0 -0.0 0.0 -0.0 -0.0 299.4
Shear Modulus GV
4 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCuF3 (mp-8858) 0.5308 0.000 3
CsAgCl3 (mp-28610) 0.3165 0.000 3
CsAuCl3 (mp-23484) 0.2039 0.000 3
BaTiO3 (mp-5777) 0.7401 0.001 3
CsAuI3 (mp-28453) 0.0774 0.000 3
Ba2UCuO6 (mp-9238) 0.6449 0.011 4
Cs2AgAuCl6 (mp-567776) 0.1845 0.000 4
Ba2CuWO6 (mp-505618) 0.6688 0.044 4
Ba2CuTeO6 (mp-10335) 0.6441 0.021 4
Cs2HgPdCl6 (mp-1079232) 0.1539 0.001 4
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 Br
Final Energy/Atom
-2.7149 eV
Corrected Energy
-27.1492 eV
-27.1492 eV = -27.1492 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 186067
  • 170696
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium digold(I,III) hexabromide

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)