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Tm6Fe2Ni

Alexandria ALEX

Alex-ID: agm005803702 · Space group: Immm (#71)

Basic Information

Formula
Tm6Fe2Ni
Alex-ID
agm005803702
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.21
ų
Cell a
8.0578
Å
Cell b
8.0578
Å
Cell c
8.0578
Å
α angle
107.43
°
β angle
111.58
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Fe2Ni
Tm
12.00 · 66.7%
Fe
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-101.0573
eV
Raw total energy
-101.0573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.8822
Total magnetisation
1.1876
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm3Ni TmFe2 Tm

Computed at

2023-07-07 02:32:57.577100

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: agm005803702).

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 agm005803702
data_agm005803702
_cell_length_a     8.05777
_cell_length_b     8.05777
_cell_length_c     8.05777
_cell_angle_alpha  107.42959
_cell_angle_beta   111.57930
_cell_angle_gamma  109.43140
_cell_volume       402.20998
_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 0.53493 0.71997 0.81496 1.00000
  Tm2 Tm 0.46507 0.28003 0.18504 1.00000
  Tm3 Tm 0.09499 0.28003 0.81496 1.00000
  Tm4 Tm 0.90501 0.71997 0.18504 1.00000
  Tm5 Tm 0.80536 0.76935 0.57471 1.00000
  Tm6 Tm 0.19464 0.23065 0.42529 1.00000
  Tm7 Tm 0.19464 0.76935 0.96399 1.00000
  Tm8 Tm 0.80536 0.23065 0.03601 1.00000
  Tm9 Tm 0.70046 0.38435 0.68390 1.00000
  Tm10 Tm 0.29954 0.61565 0.31611 1.00000
  Tm11 Tm 0.29954 0.98344 0.68390 1.00000
  Tm12 Tm 0.70046 0.01656 0.31611 1.00000
  Fe1 Fe 0.50000 0.38902 0.88902 1.00000
  Fe2 Fe 0.50000 0.61098 0.11098 1.00000
  Fe3 Fe 0.62211 1.00000 0.62211 1.00000
  Fe4 Fe 0.37789 0.00000 0.37789 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
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