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KAs4H7

Alexandria ALEX

Alex-ID: agm007337996 · Space group: P1 (#1)

Basic Information

Formula
KAs4H7
Alex-ID
agm007337996
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.61
ų
Cell a
6.6999
Å
Cell b
6.2939
Å
Cell c
6.6656
Å
α angle
62.05
°
β angle
77.28
°
γ angle
69.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs4H7
K
1.00 · 8.3%
As
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-43.2039
eV
Raw total energy
-43.2039
eV

Electronic Structure

Indirect band gap
1.3825
eV
Direct band gap
1.3825
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_684_spg1

Decomposition

AsH9 AsH K3As7

Computed at

2024-02-09 13:50:15

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: agm007337996).

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 agm007337996
data_agm007337996
_cell_length_a     6.69994
_cell_length_b     6.29391
_cell_length_c     6.66562
_cell_angle_alpha  62.05143
_cell_angle_beta   77.28270
_cell_angle_gamma  69.92013
_cell_volume       232.61086
_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 0.74598 0.03018 0.16356 1.00000
  As1 As 0.70251 0.51880 0.64506 1.00000
  As2 As 0.21829 0.53205 0.31224 1.00000
  As3 As 0.15529 0.20419 0.24522 1.00000
  As4 As 0.72106 0.80168 0.79424 1.00000
  H1 H 0.33612 0.98299 0.38574 1.00000
  H2 H 0.96746 0.72503 0.77858 1.00000
  H3 H 0.72314 0.04968 0.57534 1.00000
  H4 H 0.30123 0.26179 0.02261 1.00000
  H5 H 0.45933 0.57115 0.70938 1.00000
  H6 H 0.20548 0.37810 0.57183 1.00000
  H7 H 0.46412 0.44437 0.29620 1.00000
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