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KAsH4

Alexandria ALEX

Alex-ID: agm076203397 · Space group: Cm (#8)

Basic Information

Formula
KAsH4
Alex-ID
agm076203397
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
93.32
ų
Cell a
5.5475
Å
Cell b
5.1527
Å
Cell c
5.1090
Å
α angle
90.60
°
β angle
122.27
°
γ angle
123.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsH4
K
1.00 · 16.7%
As
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-19.9587
eV
Raw total energy
-19.9587
eV

Electronic Structure

Indirect band gap
2.3263
eV
Direct band gap
2.3263
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_691_spg1

Decomposition

KAsH4

Computed at

2025-04-16 14:54:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076203397).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm076203397
data_agm076203397
_cell_length_a     5.54746
_cell_length_b     5.15269
_cell_length_c     5.10898
_cell_angle_alpha  90.59789
_cell_angle_beta   122.27305
_cell_angle_gamma  123.23286
_cell_volume       93.31810
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.51473 0.36158 0.80558 1.00000
  As1 As 0.50905 0.88604 0.28031 1.00000
  H1 H 0.91777 0.65521 0.51088 1.00000
  H2 H 0.26485 0.49647 0.19055 1.00000
  H3 H 0.74490 0.97733 0.66929 1.00000
  H4 H 0.04869 0.62337 0.54339 1.00000
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