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Pm2Fe17

Alexandria ALEX

Alex-ID: agm005529554 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Fe17
Alex-ID
agm005529554
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.56
ų
Cell a
6.4489
Å
Cell b
6.4489
Å
Cell c
6.4489
Å
α angle
82.94
°
β angle
82.94
°
γ angle
82.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Fe17
Pm
2.00 · 10.5%
Fe
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-152.8590
eV
Raw total energy
-152.8590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8071
Total magnetisation
40.0169
μB

Additional Information

Prototype ID

A2B17_1_spg166

Decomposition

Fe Pm

Computed at

2023-05-30 01:08:52.482679

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: agm005529554).

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 agm005529554
data_agm005529554
_cell_length_a     6.44891
_cell_length_b     6.44891
_cell_length_c     6.44891
_cell_angle_alpha  82.94062
_cell_angle_beta   82.94062
_cell_angle_gamma  82.94063
_cell_volume       262.56241
_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 0.34048 0.34048 0.34048 1.00000
  Pm2 Pm 0.65952 0.65952 0.65952 1.00000
  Fe1 Fe 0.65766 0.65766 0.15504 1.00000
  Fe2 Fe 0.15504 0.65766 0.65766 1.00000
  Fe3 Fe 0.90363 0.90363 0.90363 1.00000
  Fe4 Fe 0.09637 0.09637 0.09637 1.00000
  Fe5 Fe 0.00000 0.00000 0.50000 1.00000
  Fe6 Fe 0.00000 0.50000 0.00000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000
  Fe8 Fe 0.29080 0.70920 0.00000 1.00000
  Fe9 Fe 0.70920 1.00000 0.29080 1.00000
  Fe10 Fe 1.00000 0.29080 0.70920 1.00000
  Fe11 Fe 0.70920 0.29080 1.00000 1.00000
  Fe12 Fe 0.29080 0.00000 0.70920 1.00000
  Fe13 Fe 0.00000 0.70920 0.29080 1.00000
  Fe14 Fe 0.84496 0.34234 0.34234 1.00000
  Fe15 Fe 0.34234 0.34234 0.84496 1.00000
  Fe16 Fe 0.34234 0.84496 0.34234 1.00000
  Fe17 Fe 0.65766 0.15504 0.65766 1.00000
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