Navigation

HEAS Data Platform · Materials Science Database

Th3Mn3Os2

Alexandria ALEX

Alex-ID: agm008873136 · Space group: Cmcm (#63)

Basic Information

Formula
Th3Mn3Os2
Alex-ID
agm008873136
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.51
ų
Cell a
5.5356
Å
Cell b
5.5356
Å
Cell c
15.9462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mn3Os2
Th
6.00 · 37.5%
Mn
6.00 · 37.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-144.6610
eV
Raw total energy
-144.6610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
17.4708
Total magnetisation
17.7296
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Th5Os3 Mn ThOs2

Computed at

2024-03-21 16:39:28.781389

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: agm008873136).

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 agm008873136
data_agm008873136
_cell_length_a     5.53563
_cell_length_b     5.53563
_cell_length_c     15.94623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.15112
_cell_volume       338.51139
_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 0.56237 0.43763 0.39212 1.00000
  Th2 Th 0.43763 0.56237 0.89212 1.00000
  Th3 Th 0.56237 0.43763 0.10788 1.00000
  Th4 Th 0.43763 0.56237 0.60788 1.00000
  Th5 Th 0.85726 0.14274 0.25000 1.00000
  Th6 Th 0.14274 0.85726 0.75000 1.00000
  Mn1 Mn 0.84471 0.15529 0.46940 1.00000
  Mn2 Mn 0.15529 0.84471 0.96940 1.00000
  Mn3 Mn 0.84471 0.15529 0.03060 1.00000
  Mn4 Mn 0.15529 0.84471 0.53060 1.00000
  Mn5 Mn 0.13818 0.86182 0.25000 1.00000
  Mn6 Mn 0.86182 0.13818 0.75000 1.00000
  Os1 Os 0.72260 0.27740 0.88477 1.00000
  Os2 Os 0.27740 0.72260 0.38477 1.00000
  Os3 Os 0.72260 0.27740 0.61523 1.00000
  Os4 Os 0.27740 0.72260 0.11523 1.00000
Get direct link