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CePuGaGe

Alexandria ALEX

Alex-ID: agm005204897 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CePuGaGe
Alex-ID
agm005204897
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
199.76
ų
Cell a
4.2189
Å
Cell b
4.2189
Å
Cell c
11.2231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuGaGe
Ce
2.00 · 25.0%
Pu
2.00 · 25.0%
Ga
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2247
eV/atom
Formation energy
-0.3237
eV/atom
Corrected total energy
-58.4145
eV
Raw total energy
-58.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.0700
Total magnetisation
13.3863
μB

Additional Information

Prototype ID

ABCD_1532_spg129

Decomposition

CeGa2 Pu5Ge3 Ce5Ge4

Computed at

2022-07-10 12:18:44.858217

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: agm005204897).

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 agm005204897
data_agm005204897
_cell_length_a     4.21889
_cell_length_b     4.21889
_cell_length_c     11.22307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.75971
_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 0.50000 0.83813 1.00000
  Ce2 Ce 0.50000 0.00000 0.16187 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.30680 1.00000
  Ga2 Ga 0.50000 0.00000 0.69320 1.00000
  Ge1 Ge 0.50000 0.00000 0.90791 1.00000
  Ge2 Ge 0.00000 0.50000 0.09209 1.00000
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