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Cs4CdH

Alexandria ALEX

Alex-ID: agm006680997 · Space group: P2/m (#10)

Basic Information

Formula
Cs4CdH
Alex-ID
agm006680997
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
397.02
ų
Cell a
4.9598
Å
Cell b
8.9260
Å
Cell c
9.6288
Å
α angle
68.65
°
β angle
90.06
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4CdH
Cs
4.00 · 66.7%
Cd
1.00 · 16.7%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-7.5750
eV
Raw total energy
-7.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1146_spg10

Decomposition

Cs2Cd Cs CsH

Computed at

2024-02-25 06:51:57

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: agm006680997).

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 agm006680997
data_agm006680997
_cell_length_a     4.95981
_cell_length_b     8.92599
_cell_length_c     9.62878
_cell_angle_alpha  68.64894
_cell_angle_beta   90.06071
_cell_angle_gamma  90.12235
_cell_volume       397.01968
_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 0.49821 0.72455 0.27988 1.00000
  Cs2 Cs 0.50179 0.27545 0.72012 1.00000
  Cs3 Cs 0.00071 0.73485 0.69805 1.00000
  Cs4 Cs 0.99929 0.26515 0.30195 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
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