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Ce3Ni4

Alexandria ALEX

Alex-ID: agm007948635 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Ni4
Alex-ID
agm007948635
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.07
ų
Cell a
5.3973
Å
Cell b
5.3973
Å
Cell c
13.8035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ni4
Ce
6.00 · 42.9%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.3271
eV/atom
Corrected total energy
-86.4543
eV
Raw total energy
-86.4543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.6834
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4_71_spg8

Decomposition

CeNi3 CeNi

Computed at

2024-05-04 16:02:42.323877

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: agm007948635).

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 agm007948635
data_agm007948635
_cell_length_a     5.39727
_cell_length_b     5.39727
_cell_length_c     13.80354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.70173
_cell_volume       260.06730
_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 0.83373 0.16627 0.59390 1.00000
  Ce2 Ce 0.16627 0.83373 0.40610 1.00000
  Ce3 Ce 0.83373 0.16627 0.90610 1.00000
  Ce4 Ce 0.16627 0.83373 0.09390 1.00000
  Ce5 Ce 0.55741 0.44259 0.75000 1.00000
  Ce6 Ce 0.44259 0.55741 0.25000 1.00000
  Ni1 Ni 0.27695 0.72305 0.75000 1.00000
  Ni2 Ni 0.72305 0.27695 0.25000 1.00000
  Ni3 Ni 0.11440 0.88560 0.60398 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.11440 0.88560 0.89602 1.00000
  Ni6 Ni 0.88560 0.11440 0.39602 1.00000
  Ni7 Ni 0.50000 0.50000 0.00000 1.00000
  Ni8 Ni 0.88560 0.11440 0.10398 1.00000
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