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Ac2La3Te8

Alexandria ALEX

Alex-ID: agm005641655 · Space group: Cmmm (#65)

Basic Information

Formula
Ac2La3Te8
Alex-ID
agm005641655
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
494.68
ų
Cell a
5.4867
Å
Cell b
11.2275
Å
Cell c
9.7971
Å
α angle
124.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Te8
Ac
2.00 · 15.4%
La
3.00 · 23.1%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-1.4176
eV/atom
Corrected total energy
-66.5615
eV
Raw total energy
-66.5615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

La10Te19 Ac2Te3 La2Te3

Computed at

2023-06-16 14:43:58.476121

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: agm005641655).

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 agm005641655
data_agm005641655
_cell_length_a     5.48668
_cell_length_b     11.22747
_cell_length_c     9.79713
_cell_angle_alpha  124.94889
_cell_angle_beta   89.99951
_cell_angle_gamma  89.99999
_cell_volume       494.68170
_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
  Ac1 Ac 0.50000 0.26212 0.52427 1.00000
  Ac2 Ac 0.50001 0.73788 0.47573 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 1.00000 0.27912 0.99996 1.00000
  La3 La 0.00000 0.72088 0.00004 1.00000
  Te1 Te 0.00001 0.62505 0.25027 1.00000
  Te2 Te 0.99999 0.37495 0.74973 1.00000
  Te3 Te 1.00000 0.11573 0.23164 1.00000
  Te4 Te 0.00000 0.88427 0.76836 1.00000
  Te5 Te 0.50000 0.64139 0.75615 1.00000
  Te6 Te 0.50000 0.11475 0.75617 1.00000
  Te7 Te 0.50000 0.88525 0.24383 1.00000
  Te8 Te 0.50000 0.35861 0.24385 1.00000
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