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Th5Ga11Fe6

Alexandria ALEX

Alex-ID: agm008609366 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th5Ga11Fe6
Alex-ID
agm008609366
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
395.92
ų
Cell a
9.8130
Å
Cell b
9.8130
Å
Cell c
4.1131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Ga11Fe6
Th
5.00 · 22.7%
Ga
11.00 · 50.0%
Fe
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.4098
eV/atom
Corrected total energy
-130.2268
eV
Raw total energy
-130.2268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7839
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Fe GaFe3 ThGa2

Computed at

2024-05-03 20:51:10.524880

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: agm008609366).

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 agm008609366
data_agm008609366
_cell_length_a     9.81295
_cell_length_b     9.81295
_cell_length_c     4.11315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.56755
_cell_volume       395.92364
_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 0.53721 0.18582 0.50000 1.00000
  Th2 Th 0.81418 0.46279 0.50000 1.00000
  Th3 Th 0.18582 0.53721 0.50000 1.00000
  Th4 Th 0.46279 0.81418 0.50000 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.80027 0.80027 0.50000 1.00000
  Ga2 Ga 0.19973 0.19973 0.50000 1.00000
  Ga3 Ga 0.22440 0.77560 0.00000 1.00000
  Ga4 Ga 0.33106 0.04129 0.00000 1.00000
  Ga5 Ga 0.65620 0.65620 0.00000 1.00000
  Ga6 Ga 0.34380 0.34380 0.00000 1.00000
  Ga7 Ga 0.66893 0.95871 0.00000 1.00000
  Ga8 Ga 0.77560 0.22440 0.00000 1.00000
  Ga9 Ga 0.04129 0.33106 0.00000 1.00000
  Ga10 Ga 0.50000 0.50000 0.50000 1.00000
  Ga11 Ga 0.95871 0.66893 0.00000 1.00000
  Fe1 Fe 0.40229 0.59771 0.00000 1.00000
  Fe2 Fe 0.05449 0.77848 0.50000 1.00000
  Fe3 Fe 0.94551 0.22152 0.50000 1.00000
  Fe4 Fe 0.59771 0.40229 0.00000 1.00000
  Fe5 Fe 0.22152 0.94551 0.50000 1.00000
  Fe6 Fe 0.77848 0.05449 0.50000 1.00000
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