material

K4BeAs2

ID:

mp-29584

DOI:

10.17188/1204033


Tags: High pressure experimental phase Tetrapotassium diarsenidoberyllate

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
-0.411 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
2.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.885 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
AlN (mp-661) <0 0 1> <0 0 1> 368.3
AlN (mp-661) <1 0 0> <0 0 1> 255.0
AlN (mp-661) <1 0 1> <0 0 1> 226.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 340.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 198.3
GaAs (mp-2534) <1 0 0> <0 0 1> 226.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 226.6
InAs (mp-20305) <1 1 1> <0 0 1> 198.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 226.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 311.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 113.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 28.3
LiF (mp-1138) <1 0 0> <0 0 1> 85.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 340.0
Ag (mp-124) <1 0 0> <0 0 1> 85.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 198.3
GaSe (mp-1943) <0 0 1> <0 0 1> 85.0
BN (mp-984) <0 0 1> <0 0 1> 113.3
BN (mp-984) <1 0 0> <0 0 1> 311.6
BN (mp-984) <1 0 1> <0 0 1> 198.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 255.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 198.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 226.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 340.0
C (mp-66) <1 1 0> <0 0 1> 141.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 226.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 56.7
Mg (mp-153) <0 0 1> <0 0 1> 113.3
Mg (mp-153) <1 1 1> <0 0 1> 368.3
GaP (mp-2490) <1 1 1> <0 0 1> 198.3
InP (mp-20351) <1 1 1> <0 0 1> 255.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 283.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 56.7
Ni (mp-23) <1 0 0> <0 0 1> 198.3
Ni (mp-23) <1 1 0> <0 0 1> 141.7
PbSe (mp-2201) <1 1 1> <0 0 1> 198.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 283.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 226.6
Si (mp-149) <1 1 1> <0 0 1> 198.3
Au (mp-81) <1 0 0> <0 0 1> 311.6
Au (mp-81) <1 1 1> <0 0 1> 368.3
CdSe (mp-2691) <1 1 1> <0 0 1> 198.3
WS2 (mp-224) <0 0 1> <0 0 1> 113.3
C (mp-48) <0 0 1> <0 0 1> 85.0
C (mp-48) <1 0 0> <0 0 1> 311.6
C (mp-48) <1 0 1> <0 0 1> 198.3
GaAs (mp-2534) <1 1 0> <0 0 1> 226.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 198.3
GaN (mp-804) <0 0 1> <0 0 1> 113.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 85.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 12 11 0 0 0
12 32 11 -0 0 0
11 11 50 0 0 0
0 -0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
38.1 -12.7 -5.5 -2.4 0 0
-12.7 38.1 -5.5 2.4 0 0
-5.5 -5.5 22.5 0 0 0
-2.4 2.4 0 196.6 0 0
0 0 0 0 196.6 -4.8
0 0 0 0 -4.8 101.7
Shear Modulus GV
9 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K4BeP2 (mp-9872) 0.0905 0.000 3
K4ZnAs2 (mp-571461) 0.5990 0.000 3
K4ZnP2 (mp-11719) 0.6285 0.000 3
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: Be_sv K_sv As
Final Energy/Atom
-2.9082 eV
Corrected Energy
-20.3575 eV
-20.3575 eV = -20.3575 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300111
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetrapotassium diarsenidoberyllate

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)