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Cs5(CrH6)2

Alexandria ALEX

Alex-ID: agm005671336 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(CrH6)2
Alex-ID
agm005671336
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.35
ų
Cell a
7.7212
Å
Cell b
7.5254
Å
Cell c
7.5254
Å
α angle
72.67
°
β angle
74.36
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(CrH6)2
Cs
5.00 · 26.3%
Cr
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.0532
eV/atom
Corrected total energy
-63.4172
eV
Raw total energy
-63.4172
eV

Electronic Structure

Indirect band gap
0.5991
eV
Direct band gap
0.5991
eV
DOS at Fermi level
-0.0962
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

A2B5C12_370_spg12

Decomposition

CrH Cs3CrH6 Cs2CrH7

Computed at

2023-06-23 06:50:44.485330

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: agm005671336).

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 agm005671336
data_agm005671336
_cell_length_a     7.72122
_cell_length_b     7.52538
_cell_length_c     7.52538
_cell_angle_alpha  72.67283
_cell_angle_beta   74.35866
_cell_angle_gamma  74.35869
_cell_volume       393.34572
_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 0.07921 0.33140 0.33140 1.00000
  Cs2 Cs 0.60243 0.31772 0.31772 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.39757 0.68228 0.68228 1.00000
  Cs5 Cs 0.92079 0.66860 0.66860 1.00000
  Cr1 Cr 1.00000 0.88597 0.11403 1.00000
  Cr2 Cr 0.00000 0.11403 0.88597 1.00000
  H1 H 0.94666 0.12006 0.12006 1.00000
  H2 H 0.20547 0.08422 0.73440 1.00000
  H3 H 0.20547 0.73440 0.08422 1.00000
  H4 H 0.88081 0.09031 0.74068 1.00000
  H5 H 0.88081 0.74068 0.09031 1.00000
  H6 H 0.73370 0.49927 0.49927 1.00000
  H7 H 0.26630 0.50073 0.50073 1.00000
  H8 H 0.11919 0.90969 0.25932 1.00000
  H9 H 0.11919 0.25932 0.90969 1.00000
  H10 H 0.79453 0.91578 0.26560 1.00000
  H11 H 0.79453 0.26560 0.91578 1.00000
  H12 H 0.05334 0.87994 0.87994 1.00000
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