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Tm3NbFe8

Alexandria ALEX

Alex-ID: agm005990053 · Space group: R3m (#160)

Basic Information

Formula
Tm3NbFe8
Alex-ID
agm005990053
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
179.15
ų
Cell a
5.0232
Å
Cell b
5.0232
Å
Cell c
8.6963
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3NbFe8
Tm
3.00 · 25.0%
Nb
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-92.8770
eV
Raw total energy
-92.8770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.1827
Total magnetisation
12.8077
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

NbFe2 TmFe2

Computed at

2023-09-08 01:07:46.932537

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: agm005990053).

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 agm005990053
data_agm005990053
_cell_length_a     5.02320
_cell_length_b     5.02320
_cell_length_c     8.69632
_cell_angle_alpha  73.21319
_cell_angle_beta   73.21319
_cell_angle_gamma  60.00001
_cell_volume       179.15314
_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
  Tm1 Tm 0.37494 0.37494 0.87517 1.00000
  Tm2 Tm 0.99888 0.99888 0.00335 1.00000
  Tm3 Tm 0.50069 0.50069 0.49793 1.00000
  Nb1 Nb 0.87493 0.87493 0.37520 1.00000
  Fe1 Fe 0.93401 0.43612 0.19376 1.00000
  Fe2 Fe 0.44178 0.93863 0.68095 1.00000
  Fe3 Fe 0.43612 0.43612 0.19376 1.00000
  Fe4 Fe 0.93863 0.93863 0.68095 1.00000
  Fe5 Fe 0.18770 0.18770 0.43690 1.00000
  Fe6 Fe 0.68756 0.68756 0.93732 1.00000
  Fe7 Fe 0.43612 0.93401 0.19376 1.00000
  Fe8 Fe 0.93863 0.44178 0.68095 1.00000
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