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Th2Fe2Ge5Os

Alexandria ALEX

Alex-ID: agm040494909 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Th2Fe2Ge5Os
Alex-ID
agm040494909
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
353.24
ų
Cell a
8.3783
Å
Cell b
8.3783
Å
Cell c
5.9594
Å
α angle
68.40
°
β angle
68.40
°
γ angle
92.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Fe2Ge5Os
Th
4.00 · 20.0%
Fe
4.00 · 20.0%
Ge
10.00 · 50.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5049
eV/atom
Corrected total energy
-142.2706
eV
Raw total energy
-142.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
8.1505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Th2Fe2Ge5Os

Computed at

2024-09-26 03:45:22.587146

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: agm040494909).

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 agm040494909
data_agm040494909
_cell_length_a     8.37833
_cell_length_b     8.37833
_cell_length_c     5.95938
_cell_angle_alpha  68.39551
_cell_angle_beta   68.39551
_cell_angle_gamma  92.83177
_cell_volume       353.23885
_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 0.40169 0.12963 0.73445 1.00000
  Th2 Th 0.87037 0.59831 0.76555 1.00000
  Th3 Th 0.59831 0.87037 0.26555 1.00000
  Th4 Th 0.12963 0.40169 0.23445 1.00000
  Fe1 Fe 0.45212 0.73628 0.93876 1.00000
  Fe2 Fe 0.26372 0.54788 0.56124 1.00000
  Fe3 Fe 0.54788 0.26372 0.06124 1.00000
  Fe4 Fe 0.73628 0.45212 0.43876 1.00000
  Ge1 Ge 0.72878 0.92430 0.67014 1.00000
  Ge2 Ge 0.07570 0.27122 0.82986 1.00000
  Ge3 Ge 0.27122 0.07570 0.32986 1.00000
  Ge4 Ge 0.92430 0.72878 0.17014 1.00000
  Ge5 Ge 0.51063 0.48937 0.25000 1.00000
  Ge6 Ge 0.48937 0.51063 0.75000 1.00000
  Ge7 Ge 0.21518 0.78482 0.25000 1.00000
  Ge8 Ge 0.78482 0.21518 0.75000 1.00000
  Ge9 Ge 0.76922 0.23078 0.25000 1.00000
  Ge10 Ge 0.23078 0.76922 0.75000 1.00000
  Os1 Os 0.00199 0.99801 0.25000 1.00000
  Os2 Os 0.99801 0.00199 0.75000 1.00000
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