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Ac12LaTb6

Alexandria ALEX

Alex-ID: agm006118878 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12LaTb6
Alex-ID
agm006118878
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
808.68
ų
Cell a
9.8689
Å
Cell b
9.8689
Å
Cell c
9.8689
Å
α angle
106.62
°
β angle
106.62
°
γ angle
106.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12LaTb6
Ac
12.00 · 63.2%
La
1.00 · 5.3%
Tb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
0.2623
eV/atom
Corrected total energy
-77.0390
eV
Raw total energy
-77.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.5036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_201_spg148

Decomposition

LaTb7 La3Tb5 Ac

Computed at

2023-08-25 23:04:32.304539

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: agm006118878).

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 agm006118878
data_agm006118878
_cell_length_a     9.86894
_cell_length_b     9.86894
_cell_length_c     9.86894
_cell_angle_alpha  106.61852
_cell_angle_beta   106.61851
_cell_angle_gamma  106.61852
_cell_volume       808.67866
_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 0.47957 0.19135 0.57657 1.00000
  Ac2 Ac 0.19135 0.57657 0.47957 1.00000
  Ac3 Ac 0.57657 0.47957 0.19135 1.00000
  Ac4 Ac 0.52043 0.80865 0.42343 1.00000
  Ac5 Ac 0.80865 0.42343 0.52043 1.00000
  Ac6 Ac 0.42343 0.52043 0.80865 1.00000
  Ac7 Ac 0.27263 0.13054 0.83067 1.00000
  Ac8 Ac 0.16933 0.72737 0.86946 1.00000
  Ac9 Ac 0.86946 0.16933 0.72737 1.00000
  Ac10 Ac 0.72737 0.86946 0.16933 1.00000
  Ac11 Ac 0.83067 0.27263 0.13054 1.00000
  Ac12 Ac 0.13054 0.83067 0.27263 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.07374 0.18832 0.46595 1.00000
  Tb2 Tb 0.81168 0.53405 0.92626 1.00000
  Tb3 Tb 0.53405 0.92626 0.81168 1.00000
  Tb4 Tb 0.92626 0.81168 0.53405 1.00000
  Tb5 Tb 0.18832 0.46595 0.07374 1.00000
  Tb6 Tb 0.46595 0.07374 0.18832 1.00000
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