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Th2MnCo2Si5

Alexandria ALEX

Alex-ID: agm045216442 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Th2MnCo2Si5
Alex-ID
agm045216442
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
319.54
ų
Cell a
8.0631
Å
Cell b
8.0631
Å
Cell c
8.0631
Å
α angle
138.63
°
β angle
105.77
°
γ angle
88.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MnCo2Si5
Th
4.00 · 20.0%
Mn
2.00 · 10.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.7409
eV/atom
Corrected total energy
-145.5718
eV
Raw total energy
-145.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.0966
Total magnetisation
2.3571
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

ThCoSi2 MnSi

Computed at

2024-11-28 01:12:06.758882

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: agm045216442).

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 agm045216442
data_agm045216442
_cell_length_a     8.06312
_cell_length_b     8.06312
_cell_length_c     8.06312
_cell_angle_alpha  138.62749
_cell_angle_beta   105.77268
_cell_angle_gamma  88.72509
_cell_volume       319.53522
_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 0.39243 0.12911 0.26332 1.00000
  Th2 Th 0.86579 0.62911 0.23668 1.00000
  Th3 Th 0.60757 0.87089 0.73668 1.00000
  Th4 Th 0.13421 0.37089 0.76332 1.00000
  Mn1 Mn 0.00000 0.75000 0.75000 1.00000
  Mn2 Mn 0.00000 0.25000 0.25000 1.00000
  Co1 Co 0.47537 0.36247 0.11290 1.00000
  Co2 Co 0.24957 0.86247 0.38710 1.00000
  Co3 Co 0.52463 0.63753 0.88710 1.00000
  Co4 Co 0.75043 0.13753 0.61290 1.00000
  Si1 Si 0.74171 0.39286 0.34884 1.00000
  Si2 Si 0.04402 0.89286 0.15116 1.00000
  Si3 Si 0.25829 0.60714 0.65116 1.00000
  Si4 Si 0.95598 0.10714 0.84884 1.00000
  Si5 Si 0.50000 0.25000 0.75000 1.00000
  Si6 Si 0.50000 0.75000 0.25000 1.00000
  Si7 Si 0.23381 0.98381 0.75000 1.00000
  Si8 Si 0.76619 0.01619 0.25000 1.00000
  Si9 Si 0.76619 0.51619 0.75000 1.00000
  Si10 Si 0.23381 0.48381 0.25000 1.00000
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