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Ce3PmNb5

Alexandria ALEX

Alex-ID: agm072170498 · Space group: Cm (#8)

Basic Information

Formula
Ce3PmNb5
Alex-ID
agm072170498
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
211.70
ų
Cell a
7.3051
Å
Cell b
7.3051
Å
Cell c
6.3845
Å
α angle
74.04
°
β angle
74.04
°
γ angle
40.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PmNb5
Ce
3.00 · 33.3%
Pm
1.00 · 11.1%
Nb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2962
eV/atom
Formation energy
0.2962
eV/atom
Corrected total energy
-70.2352
eV
Raw total energy
-70.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
15.7278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1078_spg8

Decomposition

Ce Pm Nb

Computed at

2024-09-24 16:41:50.250501

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: agm072170498).

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 agm072170498
data_agm072170498
_cell_length_a     7.30512
_cell_length_b     7.30512
_cell_length_c     6.38448
_cell_angle_alpha  74.04413
_cell_angle_beta   74.04413
_cell_angle_gamma  40.53211
_cell_volume       211.69610
_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 0.07312 0.07312 0.93204 1.00000
  Ce2 Ce 0.23404 0.23404 0.43167 1.00000
  Ce3 Ce 0.64586 0.64586 0.07833 1.00000
  Pm1 Pm 0.38915 0.38915 0.88783 1.00000
  Nb1 Nb 0.61456 0.61456 0.57014 1.00000
  Nb2 Nb 0.01766 0.01766 0.48347 1.00000
  Nb3 Nb 0.80981 0.80981 0.67842 1.00000
  Nb4 Nb 0.44218 0.44218 0.36866 1.00000
  Nb5 Nb 0.85828 0.85828 0.25337 1.00000
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