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CePmFe10

Alexandria ALEX

Alex-ID: agm024243155 · Space group: Pmmm (#47)

Basic Information

Formula
CePmFe10
Alex-ID
agm024243155
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.17
ų
Cell a
3.9931
Å
Cell b
5.0424
Å
Cell c
8.6999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmFe10
Ce
1.00 · 8.3%
Pm
1.00 · 8.3%
Fe
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-95.2670
eV
Raw total energy
-95.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.3176
Total magnetisation
19.8233
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

Fe Pm CeFe

Computed at

2024-12-17 13:48:58

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: agm024243155).

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 agm024243155
data_agm024243155
_cell_length_a     3.99308
_cell_length_b     5.04237
_cell_length_c     8.69992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.16955
_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 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.83749 1.00000
  Fe2 Fe 0.50000 0.00000 0.32896 1.00000
  Fe3 Fe 0.50000 0.00000 0.67104 1.00000
  Fe4 Fe 0.50000 0.50000 0.16251 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.00000 0.74973 0.75036 1.00000
  Fe8 Fe 0.00000 0.25027 0.24964 1.00000
  Fe9 Fe 0.00000 0.25027 0.75036 1.00000
  Fe10 Fe 0.00000 0.74973 0.24964 1.00000
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