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Th(Fe2Os)4

Alexandria ALEX

Alex-ID: agm097618798 · Space group: Pm (#6)

Basic Information

Formula
Th(Fe2Os)4
Alex-ID
agm097618798
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
180.28
ų
Cell a
4.1537
Å
Cell b
7.0362
Å
Cell c
7.1419
Å
α angle
120.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Fe2Os)4
Th
1.00 · 7.7%
Fe
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-118.7355
eV
Raw total energy
-118.7355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.4232
Total magnetisation
9.7857
μB

Additional Information

Prototype ID

AB4C8_1285_spg6

Decomposition

Os Fe ThOs2

Computed at

2025-06-15 06:25:42

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: agm097618798).

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 agm097618798
data_agm097618798
_cell_length_a     4.15366
_cell_length_b     7.03615
_cell_length_c     7.14186
_cell_angle_alpha  120.26509
_cell_angle_beta   90.00010
_cell_angle_gamma  89.99926
_cell_volume       180.27764
_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 0.49996 0.07679 0.07683 1.00000
  Fe1 Fe 0.49998 0.21692 0.75361 1.00000
  Fe2 Fe 0.50002 0.62859 0.95368 1.00000
  Fe3 Fe 0.50004 0.93439 0.39955 1.00000
  Fe4 Fe 0.00001 0.20330 0.48986 1.00000
  Fe5 Fe 0.50001 0.74970 0.61810 1.00000
  Fe6 Fe 0.50000 0.39076 0.54224 1.00000
  Fe7 Fe 0.49998 0.53650 0.21557 1.00000
  Fe8 Fe 0.00003 0.79221 0.21046 1.00000
  Os1 Os 0.00001 0.63984 0.77956 1.00000
  Os2 Os 0.99997 0.37384 0.94424 1.00000
  Os3 Os 0.99998 0.50538 0.37071 1.00000
  Os4 Os 1.00000 0.95177 0.64559 1.00000
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