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Cs4InH2

Alexandria ALEX

Alex-ID: agm096475652 · Space group: Cm (#8)

Basic Information

Formula
Cs4InH2
Alex-ID
agm096475652
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
365.63
ų
Cell a
4.4229
Å
Cell b
7.3946
Å
Cell c
11.3993
Å
α angle
88.03
°
β angle
101.10
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4InH2
Cs
4.00 · 57.1%
In
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.0314
eV/atom
Corrected total energy
-12.8946
eV
Raw total energy
-12.8946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.3746
Total magnetisation
0.1729
μB

Additional Information

Prototype ID

AB2C4_1850_spg12

Decomposition

Cs2In3 Cs CsH

Computed at

2025-04-12 03:00:51

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: agm096475652).

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 agm096475652
data_agm096475652
_cell_length_a     4.42293
_cell_length_b     7.39461
_cell_length_c     11.39926
_cell_angle_alpha  88.02547
_cell_angle_beta   101.09793
_cell_angle_gamma  90.12009
_cell_volume       365.62965
_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
  Cs1 Cs 0.63918 0.39888 0.92248 1.00000
  Cs2 Cs 0.77541 0.95134 0.19512 1.00000
  Cs3 Cs 0.48790 0.90548 0.61297 1.00000
  Cs4 Cs 0.36998 0.48863 0.38567 1.00000
  In1 In 0.13588 0.90347 0.91465 1.00000
  H1 H 0.19127 0.10556 0.02606 1.00000
  H2 H 0.90037 0.74664 0.44306 1.00000
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