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AcLa8Tb5

Alexandria ALEX

Alex-ID: agm006111441 · Space group: P1 (#1)

Basic Information

Formula
AcLa8Tb5
Alex-ID
agm006111441
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
512.57
ų
Cell a
8.8261
Å
Cell b
8.8559
Å
Cell c
8.7720
Å
α angle
113.06
°
β angle
98.03
°
γ angle
117.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa8Tb5
Ac
1.00 · 7.1%
La
8.00 · 57.1%
Tb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
0.1672
eV/atom
Corrected total energy
-64.3488
eV
Raw total energy
-64.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
20.4922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

LaTb La5Tb Ac

Computed at

2023-08-13 18:45:55.288666

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: agm006111441).

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 agm006111441
data_agm006111441
_cell_length_a     8.82608
_cell_length_b     8.85586
_cell_length_c     8.77203
_cell_angle_alpha  113.06377
_cell_angle_beta   98.03226
_cell_angle_gamma  117.77305
_cell_volume       512.56609
_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 0.15406 0.51361 0.53538 1.00000
  La1 La 0.20686 0.72688 0.10871 1.00000
  La2 La 0.09574 0.22925 0.74685 1.00000
  La3 La 0.66717 0.24089 0.31636 1.00000
  La4 La 0.69229 0.45198 0.93707 1.00000
  La5 La 0.48138 0.53732 0.23462 1.00000
  La6 La 0.53447 0.79518 0.91487 1.00000
  La7 La 0.36378 0.24853 0.47235 1.00000
  La8 La 0.05775 0.79298 0.43651 1.00000
  Tb1 Tb 0.94726 0.23790 0.06078 1.00000
  Tb2 Tb 0.87455 0.97396 0.27589 1.00000
  Tb3 Tb 0.80437 0.74104 0.69936 1.00000
  Tb4 Tb 0.58157 0.98749 0.59867 1.00000
  Tb5 Tb 0.28876 0.02300 0.91258 1.00000
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