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CePr2Fe6H

Alexandria ALEX

Alex-ID: agm007646909 · Space group: Fm-3m (#225)

Basic Information

Formula
CePr2Fe6H
Alex-ID
agm007646909
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
171.82
ų
Cell a
6.2402
Å
Cell b
6.2402
Å
Cell c
6.2402
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Fe6H
Ce
1.00 · 10.0%
Pr
2.00 · 20.0%
Fe
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4533
eV/atom
Formation energy
0.3173
eV/atom
Corrected total energy
-66.3449
eV
Raw total energy
-66.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7678
Total magnetisation
11.5245
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

PrH2 CeFe Fe Pr

Computed at

2024-07-09 22:20:38.336897

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: agm007646909).

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 agm007646909
data_agm007646909
_cell_length_a     6.24019
_cell_length_b     6.24019
_cell_length_c     6.24019
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       171.82166
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.25000 0.25000 0.25000 1.00000
  Fe1 Fe 0.29974 0.70026 0.70026 1.00000
  Fe2 Fe 0.70026 0.70026 0.29974 1.00000
  Fe3 Fe 0.29974 0.70026 0.29974 1.00000
  Fe4 Fe 0.70026 0.29974 0.70026 1.00000
  Fe5 Fe 0.29974 0.29974 0.70026 1.00000
  Fe6 Fe 0.70026 0.29974 0.29974 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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