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HEAS Data Platform · Materials Science Database

Ce2Ni4Sb3Rh

Alexandria ALEX

Alex-ID: agm004532045 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2Ni4Sb3Rh
Alex-ID
agm004532045
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
187.28
ų
Cell a
4.1789
Å
Cell b
4.1789
Å
Cell c
10.7242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ni4Sb3Rh
Ce
2.00 · 20.0%
Ni
4.00 · 40.0%
Sb
3.00 · 30.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.5742
eV/atom
Corrected total energy
-60.4642
eV
Raw total energy
-60.4642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.4002
Total magnetisation
-0.5683
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CeNi5 Ce3Ni3Sb4 SbRh

Computed at

2022-06-21 19:05:59.880076

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: agm004532045).

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 agm004532045
data_agm004532045
_cell_length_a     4.17888
_cell_length_b     4.17888
_cell_length_c     10.72421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.27752
_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 0.50000 0.00000 0.26077 1.00000
  Ce2 Ce 0.00000 0.50000 0.73923 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.64193 1.00000
  Ni4 Ni 0.00000 0.50000 0.35807 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.87076 1.00000
  Sb3 Sb 0.00000 0.50000 0.12924 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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