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Cr2CoSnH8

Alexandria ALEX

Alex-ID: agm007194089 · Space group: P-1 (#2)

Basic Information

Formula
Cr2CoSnH8
Alex-ID
agm007194089
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.63
ų
Cell a
4.6259
Å
Cell b
4.5531
Å
Cell c
5.6598
Å
α angle
76.23
°
β angle
72.32
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CoSnH8
Cr
2.00 · 16.7%
Co
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.1010
eV/atom
Corrected total energy
-55.0787
eV
Raw total energy
-55.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
4.3477
Total magnetisation
2.2593
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Co3(SnH3)2 CrH H2 SnH2

Computed at

2025-05-27 21:51:34

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: agm007194089).

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 agm007194089
data_agm007194089
_cell_length_a     4.62594
_cell_length_b     4.55310
_cell_length_c     5.65977
_cell_angle_alpha  76.22519
_cell_angle_beta   72.32489
_cell_angle_gamma  59.79557
_cell_volume       97.63183
_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
  Cr1 Cr 0.66738 0.68888 0.96575 1.00000
  Cr2 Cr 0.33262 0.31112 0.03425 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.77405 0.71013 0.65444 1.00000
  H2 H 0.72244 0.32354 0.85676 1.00000
  H3 H 0.22595 0.28987 0.34556 1.00000
  H4 H 0.34064 0.05027 0.83284 1.00000
  H5 H 0.65936 0.94973 0.16716 1.00000
  H6 H 0.06227 0.69288 0.85379 1.00000
  H7 H 0.93773 0.30712 0.14621 1.00000
  H8 H 0.27756 0.67646 0.14324 1.00000
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