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Tm3U2Fe7

Alexandria ALEX

Alex-ID: agm024443607 · Space group: R-3m (#166)

Basic Information

Formula
Tm3U2Fe7
Alex-ID
agm024443607
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.63
ų
Cell a
8.0800
Å
Cell b
8.0800
Å
Cell c
8.0800
Å
α angle
39.79
°
β angle
39.79
°
γ angle
39.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3U2Fe7
Tm
3.00 · 25.0%
U
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-96.9945
eV
Raw total energy
-96.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4636
Total magnetisation
3.2084
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Tm2UFe3 TmFe3 U2Fe3

Computed at

2025-05-16 04:33:17

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: agm024443607).

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 agm024443607
data_agm024443607
_cell_length_a     8.08002
_cell_length_b     8.08002
_cell_length_c     8.08002
_cell_angle_alpha  39.79479
_cell_angle_beta   39.79479
_cell_angle_gamma  39.79479
_cell_volume       194.63400
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14312 0.14312 0.14312 1.00000
  Tm3 Tm 0.85688 0.85688 0.85688 1.00000
  U1 U 0.33427 0.33427 0.33427 1.00000
  U2 U 0.66573 0.66573 0.66573 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08058 0.58012 0.58012 1.00000
  Fe3 Fe 0.58012 0.58012 0.08058 1.00000
  Fe4 Fe 0.58012 0.08058 0.58012 1.00000
  Fe5 Fe 0.91942 0.41988 0.41988 1.00000
  Fe6 Fe 0.41988 0.91942 0.41988 1.00000
  Fe7 Fe 0.41988 0.41988 0.91942 1.00000
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