Navigation

HEAS Data Platform · Materials Science Database

Ca3Ga8Pd3

Alexandria ALEX

Alex-ID: agm005682435 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ga8Pd3
Alex-ID
agm005682435
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.99
ų
Cell a
4.4318
Å
Cell b
8.1634
Å
Cell c
8.4215
Å
α angle
67.19
°
β angle
74.74
°
γ angle
74.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga8Pd3
Ca
3.00 · 21.4%
Ga
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-54.2184
eV
Raw total energy
-54.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
5.5757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Ca2Ga5Pd3 Ca2(Ga3Pd)3 CaGa2

Computed at

2023-06-29 09:38:09.960287

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: agm005682435).

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 agm005682435
data_agm005682435
_cell_length_a     4.43177
_cell_length_b     8.16339
_cell_length_c     8.42145
_cell_angle_alpha  67.19327
_cell_angle_beta   74.74449
_cell_angle_gamma  74.24991
_cell_volume       265.99309
_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 0.29231 0.71613 0.69926 1.00000
  Ca2 Ca 0.70769 0.28387 0.30074 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13963 0.14409 0.57664 1.00000
  Ga2 Ga 0.86037 0.85591 0.42336 1.00000
  Ga3 Ga 0.86065 0.43290 0.84580 1.00000
  Ga4 Ga 0.13935 0.56710 0.15420 1.00000
  Ga5 Ga 0.50296 0.67401 0.32008 1.00000
  Ga6 Ga 0.49704 0.32599 0.67992 1.00000
  Ga7 Ga 0.34510 0.03273 0.27707 1.00000
  Ga8 Ga 0.65490 0.96727 0.72293 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.66231 0.67870 0.99668 1.00000
  Pd3 Pd 0.33769 0.32130 0.00332 1.00000
Get direct link