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Ce3In3Ge2Pd9

Alexandria ALEX

Alex-ID: agm009359869 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3In3Ge2Pd9
Alex-ID
agm009359869
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
328.20
ų
Cell a
10.1731
Å
Cell b
10.1731
Å
Cell c
3.6619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3In3Ge2Pd9
Ce
3.00 · 17.6%
In
3.00 · 17.6%
Ge
2.00 · 11.8%
Pd
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.6168
eV/atom
Corrected total energy
-92.5657
eV
Raw total energy
-92.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2096
Total magnetisation
2.5892
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

InPd CeGePd CeGe2Pd3 CePd3

Computed at

2024-05-09 17:00:06.306964

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: agm009359869).

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 agm009359869
data_agm009359869
_cell_length_a     10.17308
_cell_length_b     10.17308
_cell_length_c     3.66189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.20228
_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 0.40419 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.40419 0.50000 1.00000
  Ce3 Ce 0.59581 0.59581 0.50000 1.00000
  In1 In 0.76938 0.00000 0.50000 1.00000
  In2 In 0.00000 0.76938 0.50000 1.00000
  In3 In 0.23062 0.23062 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Pd1 Pd 0.82673 0.52965 0.00000 1.00000
  Pd2 Pd 0.47035 0.29708 0.00000 1.00000
  Pd3 Pd 0.70292 0.17327 0.00000 1.00000
  Pd4 Pd 0.29708 0.47035 0.00000 1.00000
  Pd5 Pd 0.17327 0.70292 0.00000 1.00000
  Pd6 Pd 0.52965 0.82673 0.00000 1.00000
  Pd7 Pd 0.17717 0.00000 0.00000 1.00000
  Pd8 Pd 0.00000 0.17717 0.00000 1.00000
  Pd9 Pd 0.82283 0.82283 0.00000 1.00000
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