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ThMn3Os2

Alexandria ALEX

Alex-ID: agm032803981 · Space group: Cmmm (#65)

Basic Information

Formula
ThMn3Os2
Alex-ID
agm032803981
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
98.69
ų
Cell a
5.1961
Å
Cell b
5.1961
Å
Cell c
4.1838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn3Os2
Th
1.00 · 16.7%
Mn
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.0230
eV/atom
Corrected total energy
-57.5287
eV
Raw total energy
-57.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.7043
Total magnetisation
6.8204
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Mn ThOs2

Computed at

2024-09-13 13:40:38.029938

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: agm032803981).

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 agm032803981
data_agm032803981
_cell_length_a     5.19614
_cell_length_b     5.19614
_cell_length_c     4.18377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.10885
_cell_volume       98.69392
_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 0.50000 0.00000 1.00000
  Mn1 Mn 0.16651 0.83349 0.00000 1.00000
  Mn2 Mn 0.83349 0.16651 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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