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Cr2SnH7

Alexandria ALEX

Alex-ID: agm006197342 · Space group: C2/m (#12)

Basic Information

Formula
Cr2SnH7
Alex-ID
agm006197342
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.02
ų
Cell a
2.9535
Å
Cell b
2.9522
Å
Cell c
11.2089
Å
α angle
119.33
°
β angle
119.39
°
γ angle
79.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2SnH7
Cr
2.00 · 20.0%
Sn
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
0.1939
eV/atom
Corrected total energy
-43.9887
eV
Raw total energy
-43.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
2.3101
Total magnetisation
3.9955
μB

Additional Information

Prototype ID

AB2C7_1229_spg12

Decomposition

SnH2 H2 CrH

Computed at

2023-11-03 15:05:53

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: agm006197342).

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 agm006197342
data_agm006197342
_cell_length_a     2.95348
_cell_length_b     2.95221
_cell_length_c     11.20889
_cell_angle_alpha  119.32840
_cell_angle_beta   119.38828
_cell_angle_gamma  79.55797
_cell_volume       74.01666
_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 0.83309 0.83289 0.71838 1.00000
  Cr2 Cr 0.16691 0.16711 0.28162 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.37069 0.82404 0.38327 1.00000
  H3 H 0.82422 0.36906 0.38314 1.00000
  H4 H 0.17578 0.63094 0.61686 1.00000
  H5 H 0.70801 0.70541 0.23107 1.00000
  H6 H 0.29199 0.29459 0.76893 1.00000
  H7 H 0.62931 0.17596 0.61673 1.00000
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