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Th4Fe2Au5

Alexandria ALEX

Alex-ID: agm011856471 · Space group: P2/m (#10)

Basic Information

Formula
Th4Fe2Au5
Alex-ID
agm011856471
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
250.20
ų
Cell a
3.8514
Å
Cell b
7.3514
Å
Cell c
8.8600
Å
α angle
85.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Fe2Au5
Th
4.00 · 36.4%
Fe
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.4756
eV/atom
Corrected total energy
-68.2330
eV
Raw total energy
-68.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.9257
Total magnetisation
1.2184
μB

Additional Information

Prototype ID

A2B4C5_866_spg10

Decomposition

Th3Au4 ThFe5 Fe

Computed at

2024-11-07 07:33:43.254712

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: agm011856471).

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 agm011856471
data_agm011856471
_cell_length_a     3.85139
_cell_length_b     7.35141
_cell_length_c     8.86003
_cell_angle_alpha  85.85442
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.19861
_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 0.50000 0.76920 0.91200 1.00000
  Th2 Th 0.50000 0.19510 0.65720 1.00000
  Th3 Th 0.50000 0.23080 0.08800 1.00000
  Th4 Th 0.50000 0.80490 0.34280 1.00000
  Fe1 Fe 0.00000 0.05074 0.87303 1.00000
  Fe2 Fe 0.00000 0.94926 0.12697 1.00000
  Au1 Au 0.00000 0.56245 0.15875 1.00000
  Au2 Au 0.00000 0.15641 0.37147 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.84359 0.62853 1.00000
  Au5 Au 0.00000 0.43755 0.84125 1.00000
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