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La8Tl3Tc2

Alexandria ALEX

Alex-ID: agm005644569 · Space group: P2/m (#10)

Basic Information

Formula
La8Tl3Tc2
Alex-ID
agm005644569
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
395.31
ų
Cell a
4.6827
Å
Cell b
8.2996
Å
Cell c
10.9924
Å
α angle
67.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tl3Tc2
La
8.00 · 61.5%
Tl
3.00 · 23.1%
Tc
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.1285
eV/atom
Corrected total energy
-68.9207
eV
Raw total energy
-68.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_281_spg10

Decomposition

La5Tl3 La4TlTc Tc

Computed at

2023-06-16 12:49:05.932539

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: agm005644569).

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 agm005644569
data_agm005644569
_cell_length_a     4.68273
_cell_length_b     8.29964
_cell_length_c     10.99236
_cell_angle_alpha  67.71427
_cell_angle_beta   89.99899
_cell_angle_gamma  89.99927
_cell_volume       395.30691
_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
  La1 La 0.99999 0.32732 0.42905 1.00000
  La2 La 0.00001 0.67268 0.57095 1.00000
  La3 La 1.00000 0.78463 0.22680 1.00000
  La4 La 0.00000 0.21537 0.77320 1.00000
  La5 La 0.50000 0.95291 0.67914 1.00000
  La6 La 0.50000 0.45783 0.86336 1.00000
  La7 La 0.50000 0.54217 0.13664 1.00000
  La8 La 0.50000 0.04709 0.32086 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00001 0.26022 0.09717 1.00000
  Tl3 Tl 0.99999 0.73978 0.90283 1.00000
  Tc1 Tc 0.50001 0.64805 0.41709 1.00000
  Tc2 Tc 0.49999 0.35195 0.58291 1.00000
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