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ThAlOsC

Alexandria ALEX

Alex-ID: agm005209747 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThAlOsC
Alex-ID
agm005209747
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
139.97
ų
Cell a
3.8824
Å
Cell b
3.8824
Å
Cell c
9.2864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlOsC
Th
2.00 · 25.0%
Al
2.00 · 25.0%
Os
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2176
eV/atom
Formation energy
-0.2020
eV/atom
Corrected total energy
-64.8592
eV
Raw total energy
-64.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
3.9193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

ThAlOs2C ThAlOs Al2Os ThC2

Computed at

2022-07-10 09:58:39.771018

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: agm005209747).

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 agm005209747
data_agm005209747
_cell_length_a     3.88236
_cell_length_b     3.88236
_cell_length_c     9.28639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.97093
_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 0.00000 0.50000 0.85553 1.00000
  Th2 Th 0.50000 0.00000 0.14447 1.00000
  Al1 Al 0.00000 0.50000 0.32802 1.00000
  Al2 Al 0.50000 0.00000 0.67198 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.88380 1.00000
  C2 C 0.00000 0.50000 0.11620 1.00000
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