Navigation

HEAS Data Platform · Materials Science Database

Ac6La2Tb3

Alexandria ALEX

Alex-ID: agm005606789 · Space group: C2/m (#12)

Basic Information

Formula
Ac6La2Tb3
Alex-ID
agm005606789
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.53
ų
Cell a
6.6328
Å
Cell b
6.6330
Å
Cell c
12.2851
Å
α angle
84.87
°
β angle
79.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6La2Tb3
Ac
6.00 · 54.5%
La
2.00 · 18.2%
Tb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
0.1807
eV/atom
Corrected total energy
-46.4150
eV
Raw total energy
-46.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

LaTb La3Tb5 Ac

Computed at

2023-06-12 13:06:45.354887

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: agm005606789).

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 agm005606789
data_agm005606789
_cell_length_a     6.63279
_cell_length_b     6.63299
_cell_length_c     12.28511
_cell_angle_alpha  84.86722
_cell_angle_beta   79.69234
_cell_angle_gamma  60.00100
_cell_volume       460.52570
_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 0.41530 0.66721 0.75319 1.00000
  Ac2 Ac 0.74805 0.00000 0.75201 1.00000
  Ac3 Ac 0.08250 0.33279 0.75319 1.00000
  Ac4 Ac 0.25195 1.00000 0.24799 1.00000
  Ac5 Ac 0.58470 0.33279 0.24681 1.00000
  Ac6 Ac 0.91750 0.66721 0.24681 1.00000
  La1 La 0.16703 0.66593 0.50000 1.00000
  La2 La 0.83297 0.33407 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.33418 0.33165 1.00000 1.00000
  Tb3 Tb 0.66582 0.66835 0.00000 1.00000
Get direct link