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Th2Fe3Co14

Alexandria ALEX

Alex-ID: agm007984792 · Space group: R3m (#160)

Basic Information

Formula
Th2Fe3Co14
Alex-ID
agm007984792
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
249.42
ų
Cell a
6.3418
Å
Cell b
6.3418
Å
Cell c
6.3418
Å
α angle
82.76
°
β angle
82.76
°
γ angle
82.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Fe3Co14
Th
2.00 · 10.5%
Fe
3.00 · 15.8%
Co
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-141.7903
eV
Raw total energy
-141.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9823
Total magnetisation
26.3688
μB

Additional Information

Prototype ID

A2B3C14_16_spg160

Decomposition

Th2Fe2Co15 Fe4Co3 ThCo

Computed at

2024-04-21 19:03:05.222184

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: agm007984792).

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 agm007984792
data_agm007984792
_cell_length_a     6.34177
_cell_length_b     6.34177
_cell_length_c     6.34177
_cell_angle_alpha  82.75537
_cell_angle_beta   82.75537
_cell_angle_gamma  82.75537
_cell_volume       249.41883
_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
  Th1 Th 0.34291 0.34291 0.34291 1.00000
  Th2 Th 0.65947 0.65947 0.65947 1.00000
  Fe1 Fe 0.34126 0.84844 0.34126 1.00000
  Fe2 Fe 0.34126 0.34126 0.84844 1.00000
  Fe3 Fe 0.84844 0.34126 0.34126 1.00000
  Co1 Co 0.09630 0.09630 0.09630 1.00000
  Co2 Co 0.90438 0.90438 0.90438 1.00000
  Co3 Co 0.99768 0.99768 0.50442 1.00000
  Co4 Co 0.50442 0.99768 0.99768 1.00000
  Co5 Co 0.99768 0.50442 0.99768 1.00000
  Co6 Co 0.28437 0.71542 0.99961 1.00000
  Co7 Co 0.99961 0.28437 0.71542 1.00000
  Co8 Co 0.71542 0.99961 0.28437 1.00000
  Co9 Co 0.99961 0.71542 0.28437 1.00000
  Co10 Co 0.28437 0.99961 0.71542 1.00000
  Co11 Co 0.71542 0.28437 0.99961 1.00000
  Co12 Co 0.65678 0.15382 0.65678 1.00000
  Co13 Co 0.65678 0.65678 0.15382 1.00000
  Co14 Co 0.15382 0.65678 0.65678 1.00000
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