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CsCrH4

Alexandria ALEX

Alex-ID: agm007358780 · Space group: Cmcm (#63)

Basic Information

Formula
CsCrH4
Alex-ID
agm007358780
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.55
ų
Cell a
6.4930
Å
Cell b
6.4930
Å
Cell c
5.3964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCrH4
Cs
2.00 · 16.7%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-47.6681
eV
Raw total energy
-47.6681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1785
eV
DOS at Fermi level
3.1773
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_1108_spg12

Decomposition

CrH Cs2CrH7

Computed at

2024-03-05 10:36:28.046086

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: agm007358780).

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 agm007358780
data_agm007358780
_cell_length_a     6.49302
_cell_length_b     6.49302
_cell_length_c     5.39641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.11619
_cell_volume       190.55320
_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 0.65542 0.34458 0.75000 1.00000
  Cs2 Cs 0.34458 0.65542 0.25000 1.00000
  Cr1 Cr 0.03181 0.96819 0.25000 1.00000
  Cr2 Cr 0.96819 0.03181 0.75000 1.00000
  H1 H 0.65804 0.83699 0.75000 1.00000
  H2 H 0.90643 0.09357 0.04526 1.00000
  H3 H 0.16301 0.34196 0.75000 1.00000
  H4 H 0.90643 0.09357 0.45474 1.00000
  H5 H 0.09357 0.90643 0.54526 1.00000
  H6 H 0.83699 0.65804 0.25000 1.00000
  H7 H 0.09357 0.90643 0.95474 1.00000
  H8 H 0.34196 0.16301 0.25000 1.00000
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