material

Cs3BAs2

ID:

mp-573658

DOI:

10.17188/1276515


Tags: Tricesium diarsenidoborate 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
-0.365 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
3.79 g/cm3

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

Decomposes To
Stable
Band Gap
1.487 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/c [15]
Hall
-C 2yc
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaN (mp-804) <1 1 0> <0 1 0> 293.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 168.1
AlN (mp-661) <1 1 0> <0 1 0> 293.2
KTaO3 (mp-3614) <1 1 1> <1 0 1> 168.1
LiF (mp-1138) <1 1 1> <1 0 -1> 117.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 102.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 204.7
YVO4 (mp-19133) <1 1 1> <1 0 1> 168.1
Ag (mp-124) <1 1 1> <0 1 0> 293.2
Al (mp-134) <1 1 1> <1 0 1> 168.1
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 293.2
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 293.2
Al (mp-134) <1 1 0> <0 0 1> 204.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 168.1
C (mp-66) <1 0 0> <0 0 1> 102.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 168.1
TeO2 (mp-2125) <1 0 0> <0 1 0> 293.2
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 293.2
GdScO3 (mp-5690) <1 0 1> <1 0 -1> 117.1
TiO2 (mp-2657) <0 0 1> <1 1 1> 194.5
C (mp-66) <1 1 0> <0 1 0> 293.2
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 117.1
Ga2O3 (mp-886) <1 0 0> <0 1 0> 293.2
Ga2O3 (mp-886) <1 1 0> <0 1 0> 293.2
Au (mp-81) <1 1 1> <0 1 0> 293.2
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 152.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 102.4
CaCO3 (mp-3953) <1 0 0> <1 0 1> 168.1
TiO2 (mp-390) <1 0 0> <0 1 0> 293.2
ZnO (mp-2133) <0 0 1> <1 0 1> 168.1
Cu (mp-30) <1 1 0> <0 1 0> 293.2
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 293.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 11 11 0 -0 0
11 18 7 0 2 0
11 7 21 0 -0 0
0 0 0 5 0 2
-0 2 -0 0 9 0
0 0 0 2 0 6
Compliance Tensor Sij (10-12Pa-1)
137.4 -62.3 -52.2 0 14.8 0
-62.3 96.7 -0.7 0 -24.8 0
-52.2 -0.7 76.1 0 3.5 0
0 0 0 196.4 0 -51.3
14.8 -24.8 3.5 0 120.7 0
0 0 0 -51.3 0 184.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb3BP2 (mp-9720) 0.1434 0.000 3
K3BAs2 (mp-9665) 0.2814 0.005 3
K3BP2 (mp-9664) 0.2607 0.000 3
Rb3BAs2 (mp-9718) 0.1696 0.000 3
Cs3BP2 (mp-9675) 0.1079 0.000 3
KCSeN (mp-568943) 0.7240 0.116 4
CsHIF7 (mp-699173) 0.7044 0.000 4
RbAu(CN)2 (mp-568381) 0.6038 0.118 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 B As
Final Energy/Atom
-3.4607 eV
Corrected Energy
-41.5284 eV
-41.5284 eV = -41.5284 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300122
Submitted by
User remarks:
  • Tricesium diarsenidoborate
  • 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)