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Tm6FeCo8

Alexandria ALEX

Alex-ID: agm072867397 · Space group: P-1 (#2)

Basic Information

Formula
Tm6FeCo8
Alex-ID
agm072867397
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.92
ų
Cell a
5.3265
Å
Cell b
6.8972
Å
Cell c
7.6277
Å
α angle
107.76
°
β angle
98.95
°
γ angle
91.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6FeCo8
Tm
6.00 · 40.0%
Fe
1.00 · 6.7%
Co
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-94.8996
eV
Raw total energy
-94.8996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.4493
Total magnetisation
6.9395
μB

Additional Information

Prototype ID

AB6C8_78_spg147

Decomposition

TmCo2 Tm3FeCo3 TmCo

Computed at

2024-10-06 00:54:34.022616

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: agm072867397).

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 agm072867397
data_agm072867397
_cell_length_a     5.32648
_cell_length_b     6.89724
_cell_length_c     7.62773
_cell_angle_alpha  107.75965
_cell_angle_beta   98.95264
_cell_angle_gamma  91.21392
_cell_volume       262.91898
_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 0.09750 0.24481 0.44315 1.00000
  Tm2 Tm 0.21566 0.56419 0.89569 1.00000
  Tm3 Tm 0.45338 0.03420 0.77307 1.00000
  Tm4 Tm 0.90250 0.75519 0.55685 1.00000
  Tm5 Tm 0.78434 0.43581 0.10431 1.00000
  Tm6 Tm 0.54662 0.96580 0.22693 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.96615 0.17308 0.78259 1.00000
  Co2 Co 0.03385 0.82692 0.21741 1.00000
  Co3 Co 0.69525 0.37884 0.68634 1.00000
  Co4 Co 0.28437 0.28463 0.10356 1.00000
  Co5 Co 0.41909 0.62351 0.61451 1.00000
  Co6 Co 0.30475 0.62116 0.31366 1.00000
  Co7 Co 0.71563 0.71537 0.89644 1.00000
  Co8 Co 0.58091 0.37649 0.38549 1.00000
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