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Ce2AlCo2Ni5

Alexandria ALEX

Alex-ID: agm005140553 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2AlCo2Ni5
Alex-ID
agm005140553
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
285.54
ų
Cell a
3.8549
Å
Cell b
8.6065
Å
Cell c
8.6065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlCo2Ni5
Ce
4.00 · 20.0%
Al
2.00 · 10.0%
Co
4.00 · 20.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.3326
eV/atom
Corrected total energy
-124.2125
eV
Raw total energy
-124.2125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.6028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ce2Ni7 CeNi3 CeCo2 AlCo

Computed at

2022-07-14 12:13:05.449170

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: agm005140553).

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 agm005140553
data_agm005140553
_cell_length_a     3.85488
_cell_length_b     8.60652
_cell_length_c     8.60652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.53930
_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 0.67576 0.17576 1.00000
  Ce2 Ce 0.00000 0.32424 0.82424 1.00000
  Ce3 Ce 0.00000 0.17576 0.32424 1.00000
  Ce4 Ce 0.00000 0.82424 0.67576 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.13325 0.63325 1.00000
  Co2 Co 0.00000 0.86675 0.36675 1.00000
  Co3 Co 0.00000 0.63325 0.86675 1.00000
  Co4 Co 0.00000 0.36675 0.13325 1.00000
  Ni1 Ni 0.50000 0.20119 0.06292 1.00000
  Ni2 Ni 0.50000 0.79881 0.93708 1.00000
  Ni3 Ni 0.50000 0.06292 0.79881 1.00000
  Ni4 Ni 0.50000 0.70119 0.43708 1.00000
  Ni5 Ni 0.50000 0.93708 0.20119 1.00000
  Ni6 Ni 0.50000 0.29881 0.56292 1.00000
  Ni7 Ni 0.50000 0.56292 0.70119 1.00000
  Ni8 Ni 0.50000 0.43708 0.29881 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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