Navigation

HEAS Data Platform · Materials Science Database

ThAlOs

Alexandria ALEX

Alex-ID: agm016524849 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThAlOs
Alex-ID
agm016524849
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
124.46
ų
Cell a
4.1034
Å
Cell b
4.1034
Å
Cell c
7.3915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlOs
Th
2.00 · 33.3%
Al
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.5042
eV/atom
Corrected total energy
-47.8205
eV
Raw total energy
-47.8205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.7463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_519_spg59

Decomposition

ThAlOs

Computed at

2025-04-15 15:38:26

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: agm016524849).

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 agm016524849
data_agm016524849
_cell_length_a     4.10340
_cell_length_b     4.10340
_cell_length_c     7.39150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.45746
_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 0.00000 0.83189 1.00000
  Th2 Th 0.00000 0.50000 0.16811 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.00000 0.26735 1.00000
  Os2 Os 0.00000 0.50000 0.73265 1.00000
Get direct link