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Ce8PaNi4

Alexandria ALEX

Alex-ID: agm097304523 · Space group: Cm (#8)

Basic Information

Formula
Ce8PaNi4
Alex-ID
agm097304523
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.05
ų
Cell a
3.4315
Å
Cell b
11.1012
Å
Cell c
9.1920
Å
α angle
60.00
°
β angle
100.83
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PaNi4
Ce
8.00 · 61.5%
Pa
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.1462
eV/atom
Corrected total energy
-82.0056
eV
Raw total energy
-82.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
30.1178
Total magnetisation
1.4172
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Ce Pa CeNi

Computed at

2025-06-17 11:55:54

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: agm097304523).

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 agm097304523
data_agm097304523
_cell_length_a     3.43155
_cell_length_b     11.10119
_cell_length_c     9.19204
_cell_angle_alpha  59.99909
_cell_angle_beta   100.82539
_cell_angle_gamma  90.03477
_cell_volume       296.05438
_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 0.21976 0.11569 0.28802 1.00000
  Ce2 Ce 0.18622 0.66368 0.21819 1.00000
  Ce3 Ce 0.42188 0.53903 0.69004 1.00000
  Ce4 Ce 0.37396 0.24412 0.59383 1.00000
  Ce5 Ce 0.80115 0.80989 0.45015 1.00000
  Ce6 Ce 0.65766 0.42234 0.16165 1.00000
  Ce7 Ce 0.04335 0.26630 0.93095 1.00000
  Ce8 Ce 0.47310 0.82978 0.79273 1.00000
  Pa1 Pa 0.62380 0.96361 0.09150 1.00000
  Ni1 Ni 0.00165 0.01415 0.84893 1.00000
  Ni2 Ni 0.02258 0.59789 0.89101 1.00000
  Ni3 Ni 0.82470 0.47605 0.49541 1.00000
  Ni4 Ni 0.85020 0.05747 0.54759 1.00000
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