Navigation

HEAS Data Platform · Materials Science Database

Tb2MnOs3

Alexandria ALEX

Alex-ID: agm005686783 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2MnOs3
Alex-ID
agm005686783
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.96
ų
Cell a
5.3502
Å
Cell b
5.3502
Å
Cell c
5.3377
Å
α angle
90.04
°
β angle
120.06
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MnOs3
Tb
2.00 · 33.3%
Mn
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-53.6391
eV
Raw total energy
-53.6391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.0506
Total magnetisation
2.7602
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Tb2MnOs3

Computed at

2023-08-29 17:19:12.832029

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: agm005686783).

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 agm005686783
data_agm005686783
_cell_length_a     5.35022
_cell_length_b     5.35022
_cell_length_c     5.33774
_cell_angle_alpha  90.04459
_cell_angle_beta   120.06095
_cell_angle_gamma  119.96499
_cell_volume       107.95580
_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
  Tb1 Tb 0.75345 0.37667 0.13012 1.00000
  Tb2 Tb 0.24655 0.62333 0.86988 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
Get direct link