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Ca3(GaSn)4

Alexandria ALEX

Alex-ID: agm009132166 · Space group: Immm (#71)

Basic Information

Formula
Ca3(GaSn)4
Alex-ID
agm009132166
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.68
ų
Cell a
13.3472
Å
Cell b
13.3472
Å
Cell c
13.3472
Å
α angle
160.40
°
β angle
158.23
°
γ angle
29.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(GaSn)4
Ca
3.00 · 27.3%
Ga
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.3023
eV/atom
Corrected total energy
-37.4599
eV
Raw total energy
-37.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

CaGaSn CaSn3 CaGa4

Computed at

2024-05-11 00:58:01.016081

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: agm009132166).

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 agm009132166
data_agm009132166
_cell_length_a     13.34720
_cell_length_b     13.34720
_cell_length_c     13.34720
_cell_angle_alpha  160.39833
_cell_angle_beta   158.23042
_cell_angle_gamma  29.45636
_cell_volume       295.68103
_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
  Ca1 Ca 0.63763 0.13763 0.50000 1.00000
  Ca2 Ca 0.36237 0.86237 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.19257 0.69257 0.50000 1.00000
  Ga2 Ga 0.54779 0.54779 0.00000 1.00000
  Ga3 Ga 0.45221 0.45221 0.00000 1.00000
  Ga4 Ga 0.80743 0.30743 0.50000 1.00000
  Sn1 Sn 0.74401 0.74401 0.00000 1.00000
  Sn2 Sn 0.90963 0.40963 0.50000 1.00000
  Sn3 Sn 0.09037 0.59037 0.50000 1.00000
  Sn4 Sn 0.25599 0.25599 0.00000 1.00000
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