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AcLa7Tb3

Alexandria ALEX

Alex-ID: agm005964366 · Space group: C2/m (#12)

Basic Information

Formula
AcLa7Tb3
Alex-ID
agm005964366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.88
ų
Cell a
6.6942
Å
Cell b
7.8743
Å
Cell c
7.8743
Å
α angle
81.61
°
β angle
93.99
°
γ angle
93.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa7Tb3
Ac
1.00 · 9.1%
La
7.00 · 63.6%
Tb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
0.2013
eV/atom
Corrected total energy
-50.2831
eV
Raw total energy
-50.2831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

LaTb La5Tb Ac

Computed at

2023-08-12 00:26:01.715981

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: agm005964366).

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 agm005964366
data_agm005964366
_cell_length_a     6.69417
_cell_length_b     7.87427
_cell_length_c     7.87427
_cell_angle_alpha  81.60650
_cell_angle_beta   93.98880
_cell_angle_gamma  93.98875
_cell_volume       408.88278
_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 0.50000 0.50000 1.00000
  La1 La 0.20243 0.23206 0.23206 1.00000
  La2 La 0.26262 0.93592 0.57384 1.00000
  La3 La 0.73738 0.42616 0.06408 1.00000
  La4 La 0.26262 0.57384 0.93592 1.00000
  La5 La 0.00000 0.50000 0.50000 1.00000
  La6 La 0.73738 0.06408 0.42616 1.00000
  La7 La 0.79757 0.76794 0.76794 1.00000
  Tb1 Tb 0.00000 0.83168 0.16832 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 1.00000 0.16832 0.83168 1.00000
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