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K2InAsH

Alexandria ALEX

Alex-ID: agm005002002 · Space group: P2_1/m (#11)

Basic Information

Formula
K2InAsH
Alex-ID
agm005002002
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
290.93
ų
Cell a
5.3443
Å
Cell b
6.8983
Å
Cell c
8.2316
Å
α angle
106.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InAsH
K
4.00 · 40.0%
In
2.00 · 20.0%
As
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.2602
eV/atom
Corrected total energy
-28.3289
eV
Raw total energy
-28.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1665_spg11

Decomposition

KInAs KH

Computed at

2022-07-04 08:00:38.621851

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: agm005002002).

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 agm005002002
data_agm005002002
_cell_length_a     5.34433
_cell_length_b     6.89833
_cell_length_c     8.23162
_cell_angle_alpha  106.53047
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.93165
_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 0.75000 0.90055 0.63203 1.00000
  K2 K 0.75000 0.73575 0.06076 1.00000
  K3 K 0.25000 0.09945 0.36797 1.00000
  K4 K 0.25000 0.26425 0.93924 1.00000
  In1 In 0.25000 0.56057 0.65799 1.00000
  In2 In 0.75000 0.43943 0.34201 1.00000
  As1 As 0.25000 0.58985 0.31788 1.00000
  As2 As 0.75000 0.41015 0.68212 1.00000
  H1 H 0.25000 0.85154 0.79163 1.00000
  H2 H 0.75000 0.14846 0.20837 1.00000
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