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AcLaTe3

Alexandria ALEX

Alex-ID: agm005753894 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcLaTe3
Alex-ID
agm005753894
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
725.33
ų
Cell a
4.6860
Å
Cell b
8.6244
Å
Cell c
17.9473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaTe3
Ac
4.00 · 20.0%
La
4.00 · 20.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.6129
eV/atom
Corrected total energy
-106.1015
eV
Raw total energy
-106.1015
eV

Electronic Structure

Indirect band gap
0.4335
eV
Direct band gap
0.4335
eV
DOS at Fermi level
-0.1064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Ac2Te3 La2Te3

Computed at

2023-07-06 02:14:58.214527

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: agm005753894).

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 agm005753894
data_agm005753894
_cell_length_a     4.68603
_cell_length_b     8.62443
_cell_length_c     17.94726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       725.32604
_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 0.75000 0.86362 0.79811 1.00000
  Ac2 Ac 0.25000 0.13638 0.20189 1.00000
  Ac3 Ac 0.75000 0.36362 0.70189 1.00000
  Ac4 Ac 0.25000 0.63638 0.29811 1.00000
  La1 La 0.25000 0.26955 0.95808 1.00000
  La2 La 0.25000 0.76955 0.54192 1.00000
  La3 La 0.75000 0.23045 0.45808 1.00000
  La4 La 0.75000 0.73045 0.04192 1.00000
  Te1 Te 0.25000 0.37705 0.56300 1.00000
  Te2 Te 0.75000 0.84719 0.21657 1.00000
  Te3 Te 0.75000 0.49455 0.89214 1.00000
  Te4 Te 0.75000 0.99455 0.60786 1.00000
  Te5 Te 0.75000 0.62295 0.43700 1.00000
  Te6 Te 0.25000 0.00545 0.39214 1.00000
  Te7 Te 0.25000 0.87705 0.93700 1.00000
  Te8 Te 0.75000 0.34719 0.28343 1.00000
  Te9 Te 0.25000 0.65281 0.71657 1.00000
  Te10 Te 0.25000 0.15281 0.78343 1.00000
  Te11 Te 0.75000 0.12295 0.06300 1.00000
  Te12 Te 0.25000 0.50545 0.10786 1.00000
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