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HEAS Data Platform · Materials Science Database

Ce2Al5Ni4

Alexandria ALEX

Alex-ID: agm005666885 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Al5Ni4
Alex-ID
agm005666885
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
185.42
ų
Cell a
5.2605
Å
Cell b
5.3098
Å
Cell c
8.0818
Å
α angle
80.72
°
β angle
71.01
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al5Ni4
Ce
2.00 · 18.2%
Al
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.5298
eV/atom
Corrected total energy
-59.5589
eV
Raw total energy
-59.5589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.3368
Total magnetisation
0.2507
μB

Additional Information

Prototype ID

A2B4C5_94_spg1

Decomposition

CeAl3Ni2 CeAlNi AlNi

Computed at

2023-06-21 09:56:56.071429

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: agm005666885).

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 agm005666885
data_agm005666885
_cell_length_a     5.26047
_cell_length_b     5.30977
_cell_length_c     8.08179
_cell_angle_alpha  80.72257
_cell_angle_beta   71.00702
_cell_angle_gamma  60.30670
_cell_volume       185.42181
_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 0.86603 1.00000 0.26793 1.00000
  Ce2 Ce 0.13397 0.00000 0.73207 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.48118 0.30128 0.73637 1.00000
  Ni2 Ni 0.51882 0.69872 0.26363 1.00000
  Ni3 Ni 0.21755 0.30128 0.26363 1.00000
  Ni4 Ni 0.78245 0.69872 0.73637 1.00000
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