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CePaCoNi

Alexandria ALEX

Alex-ID: agm005207612 · Space group: Imm2 (#44)

Basic Information

Formula
CePaCoNi
Alex-ID
agm005207612
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
72.47
ų
Cell a
3.9783
Å
Cell b
3.4143
Å
Cell c
5.9446
Å
α angle
106.69
°
β angle
109.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePaCoNi
Ce
1.00 · 25.0%
Pa
1.00 · 25.0%
Co
1.00 · 25.0%
Ni
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-29.3895
eV
Raw total energy
-29.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.8401
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_219_spg8

Decomposition

CeNi PaCo

Computed at

2022-07-10 11:12:26.493134

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: agm005207612).

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 agm005207612
data_agm005207612
_cell_length_a     3.97828
_cell_length_b     3.41432
_cell_length_c     5.94461
_cell_angle_alpha  106.68907
_cell_angle_beta   109.54897
_cell_angle_gamma  90.00000
_cell_volume       72.47248
_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 0.08854 0.08854 0.17707 1.00000
  Pa1 Pa 0.38888 0.88888 0.77777 1.00000
  Co1 Co 0.83899 0.33899 0.67797 1.00000
  Ni1 Ni 0.66272 0.66272 0.32545 1.00000
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