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Cd2In5Ga4

Alexandria ALEX

Alex-ID: agm005663797 · Space group: C2/m (#12)

Basic Information

Formula
Cd2In5Ga4
Alex-ID
agm005663797
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.59
ų
Cell a
3.1039
Å
Cell b
7.9060
Å
Cell c
11.2222
Å
α angle
97.12
°
β angle
97.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In5Ga4
Cd
2.00 · 18.2%
In
5.00 · 45.5%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-26.8522
eV
Raw total energy
-26.8522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_236_spg12

Decomposition

Cd4In3 CdIn6 Ga

Computed at

2023-06-21 16:49:25.690119

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: agm005663797).

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 agm005663797
data_agm005663797
_cell_length_a     3.10385
_cell_length_b     7.90604
_cell_length_c     11.22222
_cell_angle_alpha  97.11924
_cell_angle_beta   97.94893
_cell_angle_gamma  90.00000
_cell_volume       270.59432
_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
  Cd1 Cd 0.25544 0.33659 0.51088 1.00000
  Cd2 Cd 0.74456 0.66341 0.48912 1.00000
  In1 In 0.82356 0.01617 0.64711 1.00000
  In2 In 0.17644 0.98383 0.35289 1.00000
  In3 In 0.88646 0.67161 0.77292 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.11354 0.32839 0.22708 1.00000
  Ga1 Ga 0.38198 0.32642 0.76396 1.00000
  Ga2 Ga 0.98282 0.32968 0.96563 1.00000
  Ga3 Ga 0.61802 0.67358 0.23604 1.00000
  Ga4 Ga 0.01718 0.67032 0.03437 1.00000
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