Navigation

HEAS Data Platform · Materials Science Database

Ca6GaPd

Alexandria ALEX

Alex-ID: agm005802800 · Space group: C2/m (#12)

Basic Information

Formula
Ca6GaPd
Alex-ID
agm005802800
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
620.77
ų
Cell a
10.0137
Å
Cell b
10.0137
Å
Cell c
10.7170
Å
α angle
49.47
°
β angle
49.47
°
γ angle
65.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6GaPd
Ca
12.00 · 75.0%
Ga
2.00 · 12.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-43.0191
eV
Raw total energy
-43.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.1649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_670_spg12

Decomposition

Ca3Pd Ca28Ga11 Ca

Computed at

2023-07-30 14:27:50.895852

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: agm005802800).

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 agm005802800
data_agm005802800
_cell_length_a     10.01365
_cell_length_b     10.01365
_cell_length_c     10.71697
_cell_angle_alpha  49.47196
_cell_angle_beta   49.47196
_cell_angle_gamma  65.60600
_cell_volume       620.76813
_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 0.85349 0.85349 0.83248 1.00000
  Ca2 Ca 0.14651 0.14651 0.16752 1.00000
  Ca3 Ca 0.23049 0.23049 0.41969 1.00000
  Ca4 Ca 0.76951 0.76951 0.58031 1.00000
  Ca5 Ca 0.15181 0.50707 0.66277 1.00000
  Ca6 Ca 0.84819 0.49293 0.33723 1.00000
  Ca7 Ca 0.50707 0.15181 0.66277 1.00000
  Ca8 Ca 0.49293 0.84819 0.33723 1.00000
  Ca9 Ca 0.34736 0.70932 0.14072 1.00000
  Ca10 Ca 0.65264 0.29068 0.85928 1.00000
  Ca11 Ca 0.29068 0.65264 0.85928 1.00000
  Ca12 Ca 0.70932 0.34736 0.14072 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
Get direct link