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PmFeCl

Alexandria ALEX

Alex-ID: agm070569754 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PmFeCl
Alex-ID
agm070569754
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
148.86
ų
Cell a
3.9332
Å
Cell b
3.9332
Å
Cell c
11.1102
Å
α angle
89.61
°
β angle
89.61
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFeCl
Pm
2.00 · 33.3%
Fe
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.2463
eV/atom
Corrected total energy
-36.4124
eV
Raw total energy
-36.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0738
eV
DOS at Fermi level
3.3420
Total magnetisation
2.1951
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

Pm2Fe2Cl Fe PmCl3

Computed at

2024-07-21 04:33:39.888859

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: agm070569754).

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 agm070569754
data_agm070569754
_cell_length_a     3.93319
_cell_length_b     3.93319
_cell_length_c     11.11015
_cell_angle_alpha  89.61302
_cell_angle_beta   89.61302
_cell_angle_gamma  60.00947
_cell_volume       148.85703
_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 0.00240 0.00240 0.31581 1.00000
  Pm2 Pm 0.99760 0.99760 0.68419 1.00000
  Fe1 Fe 0.33338 0.33338 0.49488 1.00000
  Fe2 Fe 0.66662 0.66662 0.50512 1.00000
  Cl1 Cl 0.32895 0.32895 0.84319 1.00000
  Cl2 Cl 0.67105 0.67105 0.15681 1.00000
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