Navigation

HEAS Data Platform · Materials Science Database

Ca8Ga2Pd

Alexandria ALEX

Alex-ID: agm003530800 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Ga2Pd
Alex-ID
agm003530800
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.74
ų
Cell a
5.2606
Å
Cell b
7.1882
Å
Cell c
9.6459
Å
α angle
106.79
°
β angle
105.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ga2Pd
Ca
8.00 · 72.7%
Ga
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.3215
eV/atom
Corrected total energy
-30.8048
eV
Raw total energy
-30.8048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.1784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ca3Pd Ca28Ga11 Ca5Pd2

Computed at

2022-03-13 19:59:58.335266

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: agm003530800).

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 agm003530800
data_agm003530800
_cell_length_a     5.26057
_cell_length_b     7.18823
_cell_length_c     9.64594
_cell_angle_alpha  106.78999
_cell_angle_beta   105.82401
_cell_angle_gamma  90.00000
_cell_volume       334.73963
_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 0.40457 0.56249 0.80915 1.00000
  Ca2 Ca 0.66104 0.96011 0.32208 1.00000
  Ca3 Ca 0.79329 0.69272 0.58657 1.00000
  Ca4 Ca 0.97087 0.20651 0.94173 1.00000
  Ca5 Ca 0.20671 0.30728 0.41343 1.00000
  Ca6 Ca 0.33896 0.03989 0.67792 1.00000
  Ca7 Ca 0.59543 0.43751 0.19085 1.00000
  Ca8 Ca 0.02914 0.79349 0.05827 1.00000
  Ga1 Ga 0.81673 0.28929 0.63345 1.00000
  Ga2 Ga 0.18327 0.71071 0.36655 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Get direct link