Navigation

HEAS Data Platform · Materials Science Database

Ac5La8Tb

Alexandria ALEX

Alex-ID: agm006111433 · Space group: P1 (#1)

Basic Information

Formula
Ac5La8Tb
Alex-ID
agm006111433
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
549.28
ų
Cell a
9.3767
Å
Cell b
8.5071
Å
Cell c
7.6137
Å
α angle
102.83
°
β angle
90.11
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La8Tb
Ac
5.00 · 35.7%
La
8.00 · 57.1%
Tb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-64.2562
eV
Raw total energy
-64.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
27.2422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_165_spg1

Decomposition

La7Tb Ac AcLa11

Computed at

2023-08-11 11:08:48.242391

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: agm006111433).

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 agm006111433
data_agm006111433
_cell_length_a     9.37675
_cell_length_b     8.50709
_cell_length_c     7.61371
_cell_angle_alpha  102.83120
_cell_angle_beta   90.11369
_cell_angle_gamma  111.33760
_cell_volume       549.28275
_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 0.97812 0.25606 0.12760 1.00000
  Ac2 Ac 0.84527 0.81848 0.26822 1.00000
  Ac3 Ac 0.83668 0.81232 0.76645 1.00000
  Ac4 Ac 0.55270 0.96316 0.55261 1.00000
  Ac5 Ac 0.26813 0.11180 0.83856 1.00000
  La1 La 0.13516 0.67979 0.98257 1.00000
  La2 La 0.98506 0.26137 0.62693 1.00000
  La3 La 0.68671 0.38757 0.40853 1.00000
  La4 La 0.69297 0.39228 0.90972 1.00000
  La5 La 0.41207 0.53608 0.19664 1.00000
  La6 La 0.54687 0.95817 0.05219 1.00000
  La7 La 0.27077 0.11374 0.34112 1.00000
  La8 La 0.13043 0.67505 0.48360 1.00000
  Tb1 Tb 0.40906 0.53412 0.69526 1.00000
Get direct link