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Tm2Fe3Ir

Alexandria ALEX

Alex-ID: agm035225697 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Fe3Ir
Alex-ID
agm035225697
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.99
ų
Cell a
5.2451
Å
Cell b
5.2451
Å
Cell c
5.2451
Å
α angle
58.27
°
β angle
58.27
°
γ angle
58.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Fe3Ir
Tm
2.00 · 33.3%
Fe
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.4015
eV/atom
Corrected total energy
-45.6014
eV
Raw total energy
-45.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3734
Total magnetisation
6.3287
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

TmFe3 Tm5Ir3 Fe

Computed at

2024-11-07 07:18:22.406342

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: agm035225697).

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 agm035225697
data_agm035225697
_cell_length_a     5.24511
_cell_length_b     5.24511
_cell_length_c     5.24511
_cell_angle_alpha  58.26788
_cell_angle_beta   58.26788
_cell_angle_gamma  58.26788
_cell_volume       97.98687
_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 0.62428 0.62428 0.62428 1.00000
  Tm2 Tm 0.37572 0.37572 0.37572 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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