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AcLa6Tb

Alexandria ALEX

Alex-ID: agm003772613 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcLa6Tb
Alex-ID
agm003772613
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.60
ų
Cell a
5.2853
Å
Cell b
5.2853
Å
Cell c
10.5819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa6Tb
Ac
1.00 · 12.5%
La
6.00 · 75.0%
Tb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-38.1760
eV
Raw total energy
-38.1760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
14.8477
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

La7Tb La5Tb Ac

Computed at

2022-04-20 03:10:54.975609

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: agm003772613).

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 agm003772613
data_agm003772613
_cell_length_a     5.28534
_cell_length_b     5.28534
_cell_length_c     10.58195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.60430
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.25685 1.00000
  La4 La 0.50000 0.00000 0.74315 1.00000
  La5 La 0.00000 0.50000 0.25685 1.00000
  La6 La 0.00000 0.50000 0.74315 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
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