material

K3BAs2

ID:

mp-9665

DOI:

10.17188/1313501


Tags: High pressure experimental phase Tripotassium diarsenidoborate

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
-0.345 eV

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

Energy Above Hull / Atom
0.005 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
2.40 g/cm3

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

Decomposes To
B6As + K3As + KAs
Band Gap
1.313 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 ↑ ↓

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> 252.0
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 252.0
AlN (mp-661) <1 0 0> <0 1 0> 252.0
AlN (mp-661) <1 1 0> <0 0 1> 270.3
CeO2 (mp-20194) <1 0 0> <1 0 -1> 296.8
LaAlO3 (mp-2920) <1 0 1> <1 0 -1> 296.8
GaN (mp-804) <1 1 0> <1 0 -1> 296.8
KCl (mp-23193) <1 0 0> <1 0 0> 84.0
KCl (mp-23193) <1 1 0> <0 0 1> 180.2
GaAs (mp-2534) <1 0 0> <1 0 0> 168.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 168.0
CdS (mp-672) <1 1 0> <0 1 1> 246.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 270.3
KCl (mp-23193) <1 1 1> <1 0 1> 143.4
TePb (mp-19717) <1 1 0> <0 0 1> 180.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 270.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 168.0
LiF (mp-1138) <1 0 0> <1 0 0> 84.0
TePb (mp-19717) <1 0 0> <1 0 0> 84.0
TePb (mp-19717) <1 1 1> <1 0 1> 143.4
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 143.4
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 252.0
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 270.3
SiC (mp-7631) <0 0 1> <1 0 -1> 98.9
SiC (mp-7631) <1 0 0> <1 0 1> 143.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 252.0
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 252.0
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 246.3
CdTe (mp-406) <1 0 0> <1 0 0> 84.0
CdTe (mp-406) <1 1 0> <0 0 1> 180.2
CdTe (mp-406) <1 1 1> <1 0 -1> 296.8
C (mp-66) <1 0 0> <1 0 0> 168.0
C (mp-66) <1 1 0> <0 1 0> 252.0
Mg (mp-153) <1 0 1> <0 1 0> 168.0
Mg (mp-153) <1 1 1> <1 0 -1> 296.8
GaP (mp-2490) <1 0 0> <1 0 -1> 296.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 84.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 252.0
InSb (mp-20012) <1 1 0> <0 0 1> 180.2
InSb (mp-20012) <1 1 1> <1 0 -1> 296.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 270.3
Mg (mp-153) <1 1 0> <1 0 -1> 296.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 270.3
SiC (mp-11714) <0 0 1> <1 0 -1> 98.9
Si (mp-149) <1 0 0> <1 0 -1> 296.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 270.3
WSe2 (mp-1821) <0 0 1> <1 0 -1> 296.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 270.3
SiC (mp-11714) <1 0 0> <0 1 0> 252.0
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 296.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 10 17 0 -1 0
10 27 10 0 1 0
17 10 30 0 -3 0
0 0 0 7 0 4
-1 1 -3 0 15 0
0 0 0 4 0 7
Compliance Tensor Sij (10-12Pa-1)
149.8 -26.6 -80 0 -9.7 0
-26.6 49 -2.1 0 -5.6 0
-80 -2.1 83.3 0 15.9 0
0 0 0 203 0 -109.6
-9.7 -5.6 15.9 0 72 0
0 0 0 -109.6 0 205.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
3.17
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb3BP2 (mp-9720) 0.2586 0.000 3
K3BP2 (mp-9664) 0.1428 0.000 3
Rb3BAs2 (mp-9718) 0.2061 0.000 3
Cs3BP2 (mp-9675) 0.3260 0.000 3
Cs3BAs2 (mp-573658) 0.2814 0.000 3
KCSeN (mp-568943) 0.6983 0.116 4
CsHIF7 (mp-699173) 0.7279 0.000 4
RbAu(CN)2 (mp-568381) 0.6058 0.118 4
AuCClO (mp-561703) 0.7013 0.147 4
TlAg(CN)2 (mp-621981) 0.6970 0.256 4
UO3 (mp-21858) 0.6316 0.086 2
CsBr3 (mp-27641) 0.6631 0.000 2
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: B K_sv As
Final Energy/Atom
-3.5637 eV
Corrected Energy
-42.7643 eV
-42.7643 eV = -42.7643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300105
Submitted by
User remarks:
  • High pressure experimental phase
  • Tripotassium diarsenidoborate

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)