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CePm3Ni8

Alexandria ALEX

Alex-ID: agm003586232 · Space group: R3m (#160)

Basic Information

Formula
CePm3Ni8
Alex-ID
agm003586232
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
191.39
ų
Cell a
5.1341
Å
Cell b
5.1341
Å
Cell c
8.8930
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Ni8
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.3425
eV/atom
Corrected total energy
-70.5669
eV
Raw total energy
-70.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.5706
Total magnetisation
-0.3379
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PmNi2 Ce2PmNi9 PmNi

Computed at

2022-04-07 16:57:08.211962

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: agm003586232).

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 agm003586232
data_agm003586232
_cell_length_a     5.13406
_cell_length_b     5.13406
_cell_length_c     8.89297
_cell_angle_alpha  73.22236
_cell_angle_beta   73.22236
_cell_angle_gamma  60.00000
_cell_volume       191.39265
_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 0.87388 0.87388 0.37836 1.00000
  Pm1 Pm 0.37554 0.37554 0.87337 1.00000
  Pm2 Pm 0.99930 0.99930 0.00210 1.00000
  Pm3 Pm 0.50060 0.50060 0.49819 1.00000
  Ni1 Ni 0.93750 0.43681 0.18889 1.00000
  Ni2 Ni 0.43881 0.93765 0.68588 1.00000
  Ni3 Ni 0.43681 0.43681 0.18889 1.00000
  Ni4 Ni 0.93765 0.93765 0.68588 1.00000
  Ni5 Ni 0.18790 0.18790 0.43630 1.00000
  Ni6 Ni 0.68753 0.68753 0.93740 1.00000
  Ni7 Ni 0.43681 0.93750 0.18889 1.00000
  Ni8 Ni 0.93765 0.43881 0.68588 1.00000
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