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PmTm3Fe8

Alexandria ALEX

Alex-ID: agm005994830 · Space group: R3m (#160)

Basic Information

Formula
PmTm3Fe8
Alex-ID
agm005994830
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
190.15
ų
Cell a
5.1236
Å
Cell b
5.1236
Å
Cell c
8.8715
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm3Fe8
Pm
1.00 · 8.3%
Tm
3.00 · 25.0%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.0937
eV/atom
Corrected total energy
-86.9912
eV
Raw total energy
-86.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9363
Total magnetisation
14.0348
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

TmFe3 TmFe2 Pm

Computed at

2023-09-08 01:10:29.828757

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: agm005994830).

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 agm005994830
data_agm005994830
_cell_length_a     5.12362
_cell_length_b     5.12362
_cell_length_c     8.87155
_cell_angle_alpha  73.21587
_cell_angle_beta   73.21586
_cell_angle_gamma  60.00001
_cell_volume       190.14728
_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 0.87510 0.87510 0.37469 1.00000
  Tm1 Tm 0.37503 0.37503 0.87491 1.00000
  Tm2 Tm 0.00056 0.00056 0.99832 1.00000
  Tm3 Tm 0.49941 0.49941 0.50178 1.00000
  Fe1 Fe 0.94038 0.43826 0.18309 1.00000
  Fe2 Fe 0.43389 0.93723 0.69166 1.00000
  Fe3 Fe 0.43826 0.43826 0.18309 1.00000
  Fe4 Fe 0.93723 0.93723 0.69166 1.00000
  Fe5 Fe 0.18663 0.18663 0.44012 1.00000
  Fe6 Fe 0.68802 0.68802 0.93594 1.00000
  Fe7 Fe 0.43826 0.94038 0.18309 1.00000
  Fe8 Fe 0.93723 0.43389 0.69166 1.00000
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