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Cs2CaH

Alexandria ALEX

Alex-ID: agm005492183 · Space group: I-42d (#122)

Basic Information

Formula
Cs2CaH
Alex-ID
agm005492183
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
484.43
ų
Cell a
8.6585
Å
Cell b
8.6585
Å
Cell c
8.6585
Å
α angle
115.65
°
β angle
115.65
°
γ angle
97.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CaH
Cs
4.00 · 50.0%
Ca
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4324
eV/atom
Formation energy
0.1860
eV/atom
Corrected total energy
-12.4211
eV
Raw total energy
-12.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3702
Total magnetisation
1.5793
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

CaH2 Cs Ca

Computed at

2023-03-18 23:10:33.599469

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: agm005492183).

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 agm005492183
data_agm005492183
_cell_length_a     8.65853
_cell_length_b     8.65853
_cell_length_c     8.65853
_cell_angle_alpha  115.64772
_cell_angle_beta   115.64772
_cell_angle_gamma  97.71968
_cell_volume       484.43190
_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 0.37500 0.72844 0.85344 1.00000
  Cs2 Cs 0.87500 0.52156 0.14656 1.00000
  Cs3 Cs 0.27156 0.12500 0.64656 1.00000
  Cs4 Cs 0.47844 0.62500 0.35344 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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