Navigation

HEAS Data Platform · Materials Science Database

Ca2Cd6Ga

Alexandria ALEX

Alex-ID: agm005752423 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2Cd6Ga
Alex-ID
agm005752423
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
221.29
ų
Cell a
6.2954
Å
Cell b
6.3072
Å
Cell c
6.4314
Å
α angle
90.15
°
β angle
90.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd6Ga
Ca
2.00 · 22.2%
Cd
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-14.7107
eV
Raw total energy
-14.7107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

CaCd3 CaCd6 CaGa2

Computed at

2023-07-06 13:04:28.093543

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: agm005752423).

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 agm005752423
data_agm005752423
_cell_length_a     6.29542
_cell_length_b     6.30718
_cell_length_c     6.43142
_cell_angle_alpha  90.14837
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93834
_cell_volume       221.29188
_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 0.66650 0.33300 0.14224 1.00000
  Ca2 Ca 0.33350 0.66700 0.85776 1.00000
  Cd1 Cd 0.82458 0.17502 0.67548 1.00000
  Cd2 Cd 0.82413 0.64827 0.67442 1.00000
  Cd3 Cd 0.35044 0.17502 0.67548 1.00000
  Cd4 Cd 0.17542 0.82498 0.32452 1.00000
  Cd5 Cd 0.17587 0.35173 0.32558 1.00000
  Cd6 Cd 0.64956 0.82498 0.32452 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link