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CsCaH6

Alexandria ALEX

Alex-ID: agm112438115 · Space group: P1 (#1)

Basic Information

Formula
CsCaH6
Alex-ID
agm112438115
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.92
ų
Cell a
3.8924
Å
Cell b
5.1168
Å
Cell c
6.8957
Å
α angle
88.00
°
β angle
91.01
°
γ angle
117.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaH6
Cs
1.00 · 12.5%
Ca
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-23.4641
eV
Raw total energy
-23.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_313_spg2

Decomposition

CsH3 CsH10 CaH2

Computed at

2025-06-27 09:56:51

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: agm112438115).

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 agm112438115
data_agm112438115
_cell_length_a     3.89241
_cell_length_b     5.11684
_cell_length_c     6.89566
_cell_angle_alpha  87.99551
_cell_angle_beta   91.00532
_cell_angle_gamma  117.34589
_cell_volume       121.91714
_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 0.73590 0.42688 0.52822 1.00000
  Ca1 Ca 0.92733 0.92606 0.04966 1.00000
  H1 H 0.54049 0.39312 0.07638 1.00000
  H2 H 0.32247 0.75691 0.84446 1.00000
  H3 H 0.42326 0.91091 0.23021 1.00000
  H4 H 0.00798 0.04152 0.74014 1.00000
  H5 H 0.35352 0.42239 0.11527 1.00000
  H6 H 0.18906 0.62221 0.91567 1.00000
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