Navigation

HEAS Data Platform · Materials Science Database

CsCr(CoH4)2

Alexandria ALEX

Alex-ID: agm007441908 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsCr(CoH4)2
Alex-ID
agm007441908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.37
ų
Cell a
3.0560
Å
Cell b
4.8068
Å
Cell c
7.8740
Å
α angle
93.83
°
β angle
89.82
°
γ angle
108.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCr(CoH4)2
Cs
1.00 · 8.3%
Cr
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-50.6502
eV
Raw total energy
-50.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.9894
Total magnetisation
4.3375
μB

Additional Information

Prototype ID

ABC2D8_472_spg2

Decomposition

Cs(CoH2)4 CsH10 CrH Cs3Co2H9

Computed at

2024-03-05 21:03:24.080023

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: agm007441908).

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 agm007441908
data_agm007441908
_cell_length_a     3.05601
_cell_length_b     4.80676
_cell_length_c     7.87403
_cell_angle_alpha  93.82689
_cell_angle_beta   89.82252
_cell_angle_gamma  108.58524
_cell_volume       109.36914
_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 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.27074 0.53750 0.85691 1.00000
  Co2 Co 0.72926 0.46250 0.14309 1.00000
  H1 H 0.71538 0.42901 0.93484 1.00000
  H2 H 0.78507 0.56322 0.73868 1.00000
  H3 H 0.44526 0.88812 0.86764 1.00000
  H4 H 0.28462 0.57099 0.06516 1.00000
  H5 H 0.55474 0.11188 0.13236 1.00000
  H6 H 0.21493 0.43678 0.26132 1.00000
  H7 H 0.89947 0.80280 0.19814 1.00000
  H8 H 0.10053 0.19720 0.80186 1.00000
Get direct link