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LaTcOs2

Alexandria ALEX

Alex-ID: agm002896367 · Space group: I-42d (#122)

Basic Information

Formula
LaTcOs2
Alex-ID
agm002896367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
161.95
ų
Cell a
7.4974
Å
Cell b
7.4974
Å
Cell c
6.0337
Å
α angle
51.59
°
β angle
51.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTcOs2
Os
4.00 · 50.0%
Tc
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8197
eV/atom
Formation energy
0.7025
eV/atom
Corrected total energy
-69.8859
eV
Raw total energy
-69.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TcOs3 La7Os3 TcOs

Computed at

2016-12-28 22:46:12

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: agm002896367).

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 agm002896367
data_agm002896367
_cell_length_a     7.49740
_cell_length_b     7.49740
_cell_length_c     6.03375
_cell_angle_alpha  51.58969
_cell_angle_beta   51.58969
_cell_angle_gamma  90.00000
_cell_volume       161.94819
_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
  Os1 Os 0.56815 0.12500 0.25000 1.00000
  Os2 Os 0.18185 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.43185 0.75000 1.00000
  Os4 Os 0.87500 0.81815 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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