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CeGa11Pd

Alexandria ALEX

Alex-ID: agm005700366 · Space group: C2/m (#12)

Basic Information

Formula
CeGa11Pd
Alex-ID
agm005700366
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.17
ų
Cell a
5.2493
Å
Cell b
7.9976
Å
Cell c
6.6398
Å
α angle
82.62
°
β angle
66.72
°
γ angle
71.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa11Pd
Ce
1.00 · 7.7%
Ga
11.00 · 84.6%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.2157
eV/atom
Corrected total energy
-47.2538
eV
Raw total energy
-47.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.8351
Total magnetisation
0.7156
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Ga5Pd Ce2Ga12Pd Ga

Computed at

2023-06-29 16:34:36.699581

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: agm005700366).

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 agm005700366
data_agm005700366
_cell_length_a     5.24935
_cell_length_b     7.99762
_cell_length_c     6.63985
_cell_angle_alpha  82.62443
_cell_angle_beta   66.71584
_cell_angle_gamma  71.04927
_cell_volume       242.17434
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.27813 0.22503 0.21651 1.00000
  Ga2 Ga 0.72187 0.77497 0.78349 1.00000
  Ga3 Ga 0.50536 0.77497 0.21651 1.00000
  Ga4 Ga 0.49464 0.22503 0.78349 1.00000
  Ga5 Ga 0.37007 0.64112 0.64522 1.00000
  Ga6 Ga 0.62993 0.35888 0.35478 1.00000
  Ga7 Ga 0.98471 0.35888 0.64522 1.00000
  Ga8 Ga 0.01529 0.64112 0.35478 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ga11 Ga 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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