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AcLa2Te3

Alexandria ALEX

Alex-ID: agm032154247 · Space group: C2/m (#12)

Basic Information

Formula
AcLa2Te3
Alex-ID
agm032154247
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.09
ų
Cell a
10.3621
Å
Cell b
10.3621
Å
Cell c
9.2768
Å
α angle
77.01
°
β angle
77.01
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2Te3
Ac
2.00 · 16.7%
La
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.5614
eV/atom
Corrected total energy
-65.5134
eV
Raw total energy
-65.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.6026
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

AcLa4Te5 Ac3LaTe4

Computed at

2024-10-16 02:58:50.693770

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: agm032154247).

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 agm032154247
data_agm032154247
_cell_length_a     10.36214
_cell_length_b     10.36214
_cell_length_c     9.27685
_cell_angle_alpha  77.01124
_cell_angle_beta   77.01124
_cell_angle_gamma  25.81623
_cell_volume       422.09437
_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 0.16568 0.16568 0.66792 1.00000
  Ac2 Ac 0.83432 0.83432 0.33208 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16793 0.16793 0.16508 1.00000
  La3 La 0.83207 0.83207 0.83492 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.66600 0.66600 0.92327 1.00000
  Te2 Te 0.33517 0.33517 0.58893 1.00000
  Te3 Te 0.33400 0.33400 0.07673 1.00000
  Te4 Te 0.00310 0.00310 0.24850 1.00000
  Te5 Te 0.99690 0.99690 0.75150 1.00000
  Te6 Te 0.66483 0.66483 0.41107 1.00000
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