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PmTmFe17

Alexandria ALEX

Alex-ID: agm024584104 · Space group: R3m (#160)

Basic Information

Formula
PmTmFe17
Alex-ID
agm024584104
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
257.51
ų
Cell a
6.4093
Å
Cell b
6.4093
Å
Cell c
6.4093
Å
α angle
82.78
°
β angle
82.78
°
γ angle
82.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTmFe17
Pm
1.00 · 5.3%
Tm
1.00 · 5.3%
Fe
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-153.0345
eV
Raw total energy
-153.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0709
Total magnetisation
39.2511
μB

Additional Information

Prototype ID

ABC17_9_spg160

Decomposition

TmFe3 Pm Fe

Computed at

2024-10-03 18:57:03.665027

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: agm024584104).

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 agm024584104
data_agm024584104
_cell_length_a     6.40933
_cell_length_b     6.40933
_cell_length_c     6.40933
_cell_angle_alpha  82.77973
_cell_angle_beta   82.77973
_cell_angle_gamma  82.77973
_cell_volume       257.51235
_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 0.65909 0.65909 0.65909 1.00000
  Tm1 Tm 0.33911 0.33911 0.33911 1.00000
  Fe1 Fe 0.70457 0.29433 0.00143 1.00000
  Fe2 Fe 0.00143 0.70457 0.29433 1.00000
  Fe3 Fe 0.29433 0.00143 0.70457 1.00000
  Fe4 Fe 0.00143 0.29433 0.70457 1.00000
  Fe5 Fe 0.70457 0.00143 0.29433 1.00000
  Fe6 Fe 0.29433 0.70457 0.00143 1.00000
  Fe7 Fe 0.34217 0.34217 0.84436 1.00000
  Fe8 Fe 0.84436 0.34217 0.34217 1.00000
  Fe9 Fe 0.34217 0.84436 0.34217 1.00000
  Fe10 Fe 0.65621 0.65621 0.15758 1.00000
  Fe11 Fe 0.15758 0.65621 0.65621 1.00000
  Fe12 Fe 0.65621 0.15758 0.65621 1.00000
  Fe13 Fe 0.00081 0.00081 0.49946 1.00000
  Fe14 Fe 0.49946 0.00081 0.00081 1.00000
  Fe15 Fe 0.00081 0.49946 0.00081 1.00000
  Fe16 Fe 0.90432 0.90432 0.90432 1.00000
  Fe17 Fe 0.09706 0.09706 0.09706 1.00000
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