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Cr2GaSnH8

Alexandria ALEX

Alex-ID: agm007615094 · Space group: P1 (#1)

Basic Information

Formula
Cr2GaSnH8
Alex-ID
agm007615094
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.84
ų
Cell a
4.8524
Å
Cell b
5.1153
Å
Cell c
4.9587
Å
α angle
101.58
°
β angle
121.47
°
γ angle
84.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2GaSnH8
Cr
2.00 · 16.7%
Ga
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-50.9789
eV
Raw total energy
-50.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
2.6712
Total magnetisation
3.3824
μB

Additional Information

Prototype ID

ABC2D8_768_spg148

Decomposition

GaH9 CrH CrGa4 SnH2

Computed at

2024-02-09 12:54:26

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: agm007615094).

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 agm007615094
data_agm007615094
_cell_length_a     4.85241
_cell_length_b     5.11530
_cell_length_c     4.95870
_cell_angle_alpha  101.58059
_cell_angle_beta   121.47115
_cell_angle_gamma  84.10762
_cell_volume       102.84016
_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 0.81176 0.25090 0.42419 1.00000
  Cr2 Cr 0.08127 0.74424 0.51703 1.00000
  Ga1 Ga 0.62363 0.53452 0.95643 1.00000
  Sn1 Sn 0.17249 0.96604 0.11044 1.00000
  H1 H 0.45970 0.30268 0.09209 1.00000
  H2 H 0.69575 0.27627 0.70938 1.00000
  H3 H 0.46687 0.80668 0.71488 1.00000
  H4 H 0.85568 0.60138 0.61030 1.00000
  H5 H 0.18400 0.42265 0.52618 1.00000
  H6 H 0.72391 0.91534 0.39762 1.00000
  H7 H 0.19091 0.06183 0.64683 1.00000
  H8 H 0.23402 0.61746 0.29463 1.00000
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