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Ce4PuGeAu

Alexandria ALEX

Alex-ID: agm005048826 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce4PuGeAu
Alex-ID
agm005048826
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
358.07
ų
Cell a
6.5911
Å
Cell b
6.3637
Å
Cell c
9.5637
Å
α angle
90.00
°
β angle
116.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4PuGeAu
Ce
8.00 · 57.1%
Pu
2.00 · 14.3%
Ge
2.00 · 14.3%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.3519
eV/atom
Corrected total energy
-96.8504
eV
Raw total energy
-96.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
32.4341
Total magnetisation
12.1065
μB

Additional Information

Prototype ID

ABCD4_919_spg11

Decomposition

Ce10PuAu6 Ce4Ge3 Ce6PuAu2 Pu

Computed at

2022-08-01 00:48:37.682644

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: agm005048826).

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 agm005048826
data_agm005048826
_cell_length_a     6.59112
_cell_length_b     6.36372
_cell_length_c     9.56365
_cell_angle_alpha  90.00000
_cell_angle_beta   116.79211
_cell_angle_gamma  90.00000
_cell_volume       358.07495
_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 0.91429 0.51803 0.74153 1.00000
  Ce2 Ce 0.08571 0.01803 0.25847 1.00000
  Ce3 Ce 0.08571 0.48197 0.25847 1.00000
  Ce4 Ce 0.91429 0.98197 0.74153 1.00000
  Ce5 Ce 0.40146 0.75000 0.08304 1.00000
  Ce6 Ce 0.59854 0.25000 0.91696 1.00000
  Ce7 Ce 0.36442 0.75000 0.66619 1.00000
  Ce8 Ce 0.63558 0.25000 0.33381 1.00000
  Pu1 Pu 0.42121 0.75000 0.40566 1.00000
  Pu2 Pu 0.57879 0.25000 0.59434 1.00000
  Ge1 Ge 0.78540 0.75000 0.97402 1.00000
  Ge2 Ge 0.21460 0.25000 0.02598 1.00000
  Au1 Au 0.86415 0.75000 0.42182 1.00000
  Au2 Au 0.13585 0.25000 0.57818 1.00000
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