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Ca2SnH7

Alexandria ALEX

Alex-ID: agm006197658 · Space group: Cm (#8)

Basic Information

Formula
Ca2SnH7
Alex-ID
agm006197658
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.97
ų
Cell a
6.2664
Å
Cell b
6.4114
Å
Cell c
6.4410
Å
α angle
146.44
°
β angle
60.49
°
γ angle
119.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SnH7
H
7.00 · 70.0%
Ca
2.00 · 20.0%
Sn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-32.6886
eV
Raw total energy
-32.6886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_564_spg12

Decomposition

CaH10 Sn CaH2

Computed at

2023-10-28 08:31:41

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: agm006197658).

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 agm006197658
data_agm006197658
_cell_length_a     6.26644
_cell_length_b     6.41142
_cell_length_c     6.44097
_cell_angle_alpha  146.43924
_cell_angle_beta   60.48996
_cell_angle_gamma  119.05751
_cell_volume       122.96733
_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
  H1 H 0.10662 0.00887 0.39732 1.00000
  H2 H 0.85520 0.75691 0.64957 1.00000
  H3 H 0.44902 0.55758 0.83993 1.00000
  H4 H 0.09063 0.19956 0.19904 1.00000
  H5 H 0.60490 0.88087 0.52239 1.00000
  H6 H 0.52292 0.21463 0.16445 1.00000
  H7 H 0.83066 0.52285 0.85565 1.00000
  Ca1 Ca 0.25000 0.66270 0.72926 1.00000
  Ca2 Ca 0.67531 0.08765 0.30370 1.00000
  Sn1 Sn 0.84714 0.16577 0.80685 1.00000
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