Navigation

HEAS Data Platform · Materials Science Database

Th3InOs

Alexandria ALEX

Alex-ID: agm005793070 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Th3InOs
Alex-ID
agm005793070
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
572.62
ų
Cell a
4.9471
Å
Cell b
7.1745
Å
Cell c
16.1333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3InOs
Th
12.00 · 60.0%
In
4.00 · 20.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.2231
eV/atom
Corrected total energy
-149.5277
eV
Raw total energy
-149.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7800_spg62

Decomposition

ThIn Th3In5 Th7Os3

Computed at

2023-07-04 09:16:03.114101

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: agm005793070).

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 agm005793070
data_agm005793070
_cell_length_a     4.94706
_cell_length_b     7.17451
_cell_length_c     16.13333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.61535
_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 0.25000 0.36540 0.55166 1.00000
  Th2 Th 0.75000 0.76093 0.22168 1.00000
  Th3 Th 0.75000 0.49684 0.90435 1.00000
  Th4 Th 0.75000 0.99684 0.59565 1.00000
  Th5 Th 0.75000 0.63460 0.44834 1.00000
  Th6 Th 0.25000 0.00316 0.40435 1.00000
  Th7 Th 0.25000 0.86540 0.94834 1.00000
  Th8 Th 0.75000 0.26093 0.27832 1.00000
  Th9 Th 0.25000 0.73907 0.72168 1.00000
  Th10 Th 0.25000 0.23907 0.77832 1.00000
  Th11 Th 0.75000 0.13460 0.05166 1.00000
  Th12 Th 0.25000 0.50316 0.09565 1.00000
  In1 In 0.75000 0.95857 0.81813 1.00000
  In2 In 0.25000 0.04143 0.18187 1.00000
  In3 In 0.75000 0.45857 0.68187 1.00000
  In4 In 0.25000 0.54143 0.31813 1.00000
  Os1 Os 0.25000 0.26726 0.95693 1.00000
  Os2 Os 0.25000 0.76726 0.54307 1.00000
  Os3 Os 0.75000 0.23274 0.45693 1.00000
  Os4 Os 0.75000 0.73274 0.04307 1.00000
Get direct link