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Ce2Ga16Pd7

Alexandria ALEX

Alex-ID: agm008080378 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce2Ga16Pd7
Alex-ID
agm008080378
Elements
3
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
455.87
ų
Cell a
11.0311
Å
Cell b
11.0311
Å
Cell c
4.2787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ga16Pd7
Ce
2.00 · 8.0%
Ga
16.00 · 64.0%
Pd
7.00 · 28.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-109.7562
eV
Raw total energy
-109.7562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.4374
Total magnetisation
0.8972
μB

Additional Information

Prototype ID

A2B7C16_2_spg65

Decomposition

Ce4(Ga8Pd3)3 CeGa8Pd3 GaPd

Computed at

2024-07-09 11:49:34.321305

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: agm008080378).

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 agm008080378
data_agm008080378
_cell_length_a     11.03110
_cell_length_b     11.03110
_cell_length_c     4.27871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.88796
_cell_volume       455.86832
_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 0.67410 0.67410 0.50000 1.00000
  Ce2 Ce 0.32590 0.32590 0.50000 1.00000
  Ga1 Ga 0.87197 0.87197 0.00000 1.00000
  Ga2 Ga 0.12803 0.12803 0.00000 1.00000
  Ga3 Ga 0.98736 0.75342 0.50000 1.00000
  Ga4 Ga 0.01264 0.24658 0.50000 1.00000
  Ga5 Ga 0.75342 0.98736 0.50000 1.00000
  Ga6 Ga 0.24658 0.01264 0.50000 1.00000
  Ga7 Ga 0.09661 0.63596 0.00000 1.00000
  Ga8 Ga 0.90339 0.36404 0.00000 1.00000
  Ga9 Ga 0.63596 0.09661 0.00000 1.00000
  Ga10 Ga 0.36404 0.90339 0.00000 1.00000
  Ga11 Ga 0.21946 0.54007 0.50000 1.00000
  Ga12 Ga 0.78054 0.45993 0.50000 1.00000
  Ga13 Ga 0.54007 0.21946 0.50000 1.00000
  Ga14 Ga 0.45993 0.78054 0.50000 1.00000
  Ga15 Ga 0.57342 0.42658 0.00000 1.00000
  Ga16 Ga 0.42658 0.57342 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.22696 0.77304 0.50000 1.00000
  Pd3 Pd 0.77304 0.22696 0.50000 1.00000
  Pd4 Pd 0.84371 0.60740 0.00000 1.00000
  Pd5 Pd 0.15629 0.39260 0.00000 1.00000
  Pd6 Pd 0.60740 0.84371 0.00000 1.00000
  Pd7 Pd 0.39260 0.15629 0.00000 1.00000
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