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Th2Mn2Si5Os

Alexandria ALEX

Alex-ID: agm037054575 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Th2Mn2Si5Os
Alex-ID
agm037054575
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
331.14
ų
Cell a
8.2184
Å
Cell b
8.2184
Å
Cell c
5.7272
Å
α angle
69.60
°
β angle
110.40
°
γ angle
85.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn2Si5Os
Th
4.00 · 20.0%
Mn
4.00 · 20.0%
Si
10.00 · 50.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.6384
eV/atom
Corrected total energy
-155.8263
eV
Raw total energy
-155.8263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
7.6662
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

ThMnSi2 ThSi2Os MnSi

Computed at

2025-03-07 13:10:35

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: agm037054575).

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 agm037054575
data_agm037054575
_cell_length_a     8.21844
_cell_length_b     8.21844
_cell_length_c     5.72717
_cell_angle_alpha  69.60240
_cell_angle_beta   110.39760
_cell_angle_gamma  85.63902
_cell_volume       331.13865
_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 0.86672 0.40459 0.73113 1.00000
  Th2 Th 0.40459 0.86672 0.76887 1.00000
  Th3 Th 0.13328 0.59541 0.26887 1.00000
  Th4 Th 0.59541 0.13328 0.23113 1.00000
  Mn1 Mn 0.26062 0.44598 0.90722 1.00000
  Mn2 Mn 0.44598 0.26062 0.59278 1.00000
  Mn3 Mn 0.73938 0.55402 0.09278 1.00000
  Mn4 Mn 0.55402 0.73938 0.40722 1.00000
  Si1 Si 0.07059 0.73119 0.66955 1.00000
  Si2 Si 0.73119 0.07059 0.83045 1.00000
  Si3 Si 0.92941 0.26881 0.33045 1.00000
  Si4 Si 0.26881 0.92941 0.16955 1.00000
  Si5 Si 0.50000 0.50000 0.75000 1.00000
  Si6 Si 0.50000 0.50000 0.25000 1.00000
  Si7 Si 0.21429 0.21429 0.75000 1.00000
  Si8 Si 0.78571 0.78571 0.25000 1.00000
  Si9 Si 0.78573 0.78573 0.75000 1.00000
  Si10 Si 0.21427 0.21427 0.25000 1.00000
  Os1 Os 0.99991 0.99991 0.75000 1.00000
  Os2 Os 0.00009 0.00009 0.25000 1.00000
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