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TiAsOs

Alexandria ALEX

Alex-ID: agm002190864 · Space group: Pnma (#62)

Basic Information

Formula
TiAsOs
Alex-ID
agm002190864
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
184.62
ų
Cell a
3.9981
Å
Cell b
6.2816
Å
Cell c
7.3511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAsOs
As
4.00 · 33.3%
Os
4.00 · 33.3%
Ti
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.4738
eV/atom
Corrected total energy
-100.7828
eV
Raw total energy
-100.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1680
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

TiAs Os

Computed at

2023-03-27 05:17:55.478262

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: agm002190864).

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 agm002190864
data_agm002190864
_cell_length_a     3.99814
_cell_length_b     6.28156
_cell_length_c     7.35109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.61955
_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
  As1 As 0.75000 0.76293 0.87410 1.00000
  As2 As 0.25000 0.23707 0.12590 1.00000
  As3 As 0.75000 0.26293 0.62590 1.00000
  As4 As 0.25000 0.73707 0.37410 1.00000
  Os1 Os 0.75000 0.15698 0.94501 1.00000
  Os2 Os 0.25000 0.84302 0.05499 1.00000
  Os3 Os 0.75000 0.65698 0.55499 1.00000
  Os4 Os 0.25000 0.34302 0.44501 1.00000
  Ti1 Ti 0.75000 0.02577 0.31883 1.00000
  Ti2 Ti 0.25000 0.97423 0.68117 1.00000
  Ti3 Ti 0.75000 0.52577 0.18117 1.00000
  Ti4 Ti 0.25000 0.47423 0.81883 1.00000
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