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Pm5(FeCl)2

Alexandria ALEX

Alex-ID: agm005565124 · Space group: Cmce (#64)

Basic Information

Formula
Pm5(FeCl)2
Alex-ID
agm005565124
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
454.59
ų
Cell a
8.0861
Å
Cell b
7.4334
Å
Cell c
8.5759
Å
α angle
90.00
°
β angle
61.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(FeCl)2
Pm
10.00 · 55.6%
Fe
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
-0.6438
eV/atom
Corrected total energy
-97.9608
eV
Raw total energy
-97.9608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.0710
Total magnetisation
3.0186
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Pm7FeCl12 Pm2Fe2Cl Pm

Computed at

2023-06-02 13:55:15.859093

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: agm005565124).

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 agm005565124
data_agm005565124
_cell_length_a     8.08606
_cell_length_b     7.43339
_cell_length_c     8.57592
_cell_angle_alpha  90.00000
_cell_angle_beta   61.87221
_cell_angle_gamma  90.00000
_cell_volume       454.59309
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.44968 0.14949 0.75300 1.00000
  Pm4 Pm 0.79732 0.85051 0.75300 1.00000
  Pm5 Pm 0.29732 0.64949 0.75300 1.00000
  Pm6 Pm 0.94968 0.35051 0.75300 1.00000
  Pm7 Pm 0.55032 0.85051 0.24700 1.00000
  Pm8 Pm 0.20268 0.14949 0.24700 1.00000
  Pm9 Pm 0.70268 0.35051 0.24700 1.00000
  Pm10 Pm 0.05032 0.64949 0.24700 1.00000
  Fe1 Fe 0.10900 0.38511 1.00000 1.00000
  Fe2 Fe 0.89100 0.61489 0.00000 1.00000
  Fe3 Fe 0.39100 0.88511 0.00000 1.00000
  Fe4 Fe 0.60900 0.11489 1.00000 1.00000
  Cl1 Cl 0.20146 0.00000 0.59708 1.00000
  Cl2 Cl 0.70146 0.50000 0.59708 1.00000
  Cl3 Cl 0.79854 0.00000 0.40292 1.00000
  Cl4 Cl 0.29854 0.50000 0.40292 1.00000
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