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Ce2Ge7Pd12

Alexandria ALEX

Alex-ID: agm005659062 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ce2Ge7Pd12
Alex-ID
agm005659062
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
360.37
ų
Cell a
3.9591
Å
Cell b
10.2520
Å
Cell c
10.2520
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ge7Pd12
Ce
2.00 · 9.5%
Ge
7.00 · 33.3%
Pd
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.6625
eV/atom
Corrected total energy
-120.4166
eV
Raw total energy
-120.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3233
Total magnetisation
1.4858
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

CeGe3Pd5 GePd2

Computed at

2023-06-21 07:44:09.398146

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: agm005659062).

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 agm005659062
data_agm005659062
_cell_length_a     3.95911
_cell_length_b     10.25197
_cell_length_c     10.25197
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.36552
_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 0.24528 0.33333 0.66667 1.00000
  Ce2 Ce 0.75472 0.66667 0.33333 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.25177 0.88067 0.28831 1.00000
  Ge3 Ge 0.25177 0.40763 0.11933 1.00000
  Ge4 Ge 0.25177 0.71169 0.59237 1.00000
  Ge5 Ge 0.74823 0.11933 0.71169 1.00000
  Ge6 Ge 0.74823 0.59237 0.88067 1.00000
  Ge7 Ge 0.74823 0.28831 0.40763 1.00000
  Pd1 Pd 0.24863 0.61850 0.05814 1.00000
  Pd2 Pd 0.24863 0.43963 0.38150 1.00000
  Pd3 Pd 0.24863 0.94186 0.56037 1.00000
  Pd4 Pd 0.75137 0.38150 0.94186 1.00000
  Pd5 Pd 0.75137 0.56037 0.61850 1.00000
  Pd6 Pd 0.75137 0.05814 0.43963 1.00000
  Pd7 Pd 0.24567 0.11157 0.25803 1.00000
  Pd8 Pd 0.24567 0.14646 0.88843 1.00000
  Pd9 Pd 0.24567 0.74197 0.85354 1.00000
  Pd10 Pd 0.75433 0.88843 0.74197 1.00000
  Pd11 Pd 0.75433 0.85354 0.11157 1.00000
  Pd12 Pd 0.75433 0.25803 0.14646 1.00000
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