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Th6Fe4Cu4Ge

Alexandria ALEX

Alex-ID: agm010628091 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Th6Fe4Cu4Ge
Alex-ID
agm010628091
Elements
4
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
309.26
ų
Cell a
9.3245
Å
Cell b
9.3245
Å
Cell c
4.1071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Fe4Cu4Ge
Th
6.00 · 40.0%
Fe
4.00 · 26.7%
Cu
4.00 · 26.7%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.0940
eV/atom
Corrected total energy
-101.0518
eV
Raw total energy
-101.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7657
Total magnetisation
6.0060
μB

Additional Information

Prototype ID

AB4C4D6_24_spg187

Decomposition

Th2Fe7 ThCuGe Th7Fe3 ThCu2

Computed at

2024-05-29 00:54:00.642974

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: agm010628091).

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 agm010628091
data_agm010628091
_cell_length_a     9.32450
_cell_length_b     9.32450
_cell_length_c     4.10711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.25602
_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 0.36244 0.18122 0.00000 1.00000
  Th2 Th 0.81878 0.18122 0.00000 1.00000
  Th3 Th 0.81878 0.63756 0.00000 1.00000
  Th4 Th 0.07720 0.53860 0.50000 1.00000
  Th5 Th 0.46140 0.53860 0.50000 1.00000
  Th6 Th 0.46140 0.92280 0.50000 1.00000
  Fe1 Fe 0.82585 0.91293 0.50000 1.00000
  Fe2 Fe 0.08707 0.91293 0.50000 1.00000
  Fe3 Fe 0.08707 0.17415 0.50000 1.00000
  Fe4 Fe 0.33333 0.66667 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.64194 0.82097 0.00000 1.00000
  Cu3 Cu 0.17903 0.82097 0.00000 1.00000
  Cu4 Cu 0.17903 0.35806 0.00000 1.00000
  Ge1 Ge 0.66667 0.33333 0.50000 1.00000
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