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AcLa12Tb5

Alexandria ALEX

Alex-ID: agm006067166 · Space group: C2/m (#12)

Basic Information

Formula
AcLa12Tb5
Alex-ID
agm006067166
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
648.46
ų
Cell a
12.5681
Å
Cell b
10.7642
Å
Cell c
5.9038
Å
α angle
90.07
°
β angle
90.12
°
γ angle
54.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa12Tb5
Ac
1.00 · 5.6%
La
12.00 · 66.7%
Tb
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0753
eV/atom
Corrected total energy
-85.0444
eV
Raw total energy
-85.0444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
29.2900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_43_spg12

Decomposition

LaTb La5Tb Ac

Computed at

2023-08-10 15:40:17.413191

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: agm006067166).

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 agm006067166
data_agm006067166
_cell_length_a     12.56814
_cell_length_b     10.76423
_cell_length_c     5.90379
_cell_angle_alpha  90.06843
_cell_angle_beta   90.11833
_cell_angle_gamma  54.28159
_cell_volume       648.46199
_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 0.79335 0.00000 0.47353 1.00000
  La2 La 0.20666 0.00000 0.52647 1.00000
  La3 La 0.69568 0.99999 0.97623 1.00000
  La4 La 0.30433 0.00001 0.02377 1.00000
  La5 La 0.33036 0.63718 0.99721 1.00000
  La6 La 0.03246 0.63718 0.00279 1.00000
  La7 La 0.96754 0.36282 0.99721 1.00000
  La8 La 0.66964 0.36283 0.00279 1.00000
  La9 La 0.47202 0.35617 0.50281 1.00000
  La10 La 0.82818 0.64383 0.50281 1.00000
  La11 La 0.17182 0.35617 0.49719 1.00000
  La12 La 0.52799 0.64383 0.49719 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.13944 0.72113 0.50000 1.00000
  Tb3 Tb 0.86057 0.27888 0.50000 1.00000
  Tb4 Tb 0.63499 0.73002 0.00000 1.00000
  Tb5 Tb 0.36501 0.26999 1.00000 1.00000
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