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Ac4La3TbTe8

Alexandria ALEX

Alex-ID: agm004734278 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac4La3TbTe8
Alex-ID
agm004734278
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
562.60
ų
Cell a
9.2418
Å
Cell b
9.2908
Å
Cell c
9.2422
Å
α angle
119.83
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4La3TbTe8
Ac
4.00 · 25.0%
La
3.00 · 18.8%
Tb
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.4993
eV/atom
Corrected total energy
-84.9712
eV
Raw total energy
-84.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.7469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

AcLa4Te5 Ac3LaTe4 TbTe

Computed at

2023-02-05 20:53:25.411589

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: agm004734278).

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 agm004734278
data_agm004734278
_cell_length_a     9.24178
_cell_length_b     9.29077
_cell_length_c     9.24218
_cell_angle_alpha  119.82818
_cell_angle_beta   119.99856
_cell_angle_gamma  90.00000
_cell_volume       562.59925
_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 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.24122 0.73470 0.99353 1.00000
  Te2 Te 0.24117 0.73469 0.48234 1.00000
  Te3 Te 0.25335 0.25997 0.50669 1.00000
  Te4 Te 0.75230 0.73470 0.99353 1.00000
  Te5 Te 0.24770 0.26530 0.00647 1.00000
  Te6 Te 0.74665 0.74003 0.49331 1.00000
  Te7 Te 0.75883 0.26531 0.51766 1.00000
  Te8 Te 0.75878 0.26530 0.00647 1.00000
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