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AcLa5Tb8

Alexandria ALEX

Alex-ID: agm006116415 · Space group: C2/m (#12)

Basic Information

Formula
AcLa5Tb8
Alex-ID
agm006116415
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.22
ų
Cell a
3.6100
Å
Cell b
17.1365
Å
Cell c
9.0837
Å
α angle
62.38
°
β angle
101.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Tb8
Ac
1.00 · 7.1%
La
5.00 · 35.7%
Tb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
0.0599
eV/atom
Corrected total energy
-64.9656
eV
Raw total energy
-64.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
20.7732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

LaTb La3Tb5 Ac

Computed at

2023-08-11 14:03:26.416730

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: agm006116415).

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 agm006116415
data_agm006116415
_cell_length_a     3.61004
_cell_length_b     17.13648
_cell_length_c     9.08366
_cell_angle_alpha  62.37948
_cell_angle_beta   101.46158
_cell_angle_gamma  90.00000
_cell_volume       485.22226
_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 0.49987 0.50002 0.99973 1.00000
  La1 La 0.28243 0.64706 0.56487 1.00000
  La2 La 0.71737 0.35297 0.43473 1.00000
  La3 La 0.35560 0.94052 0.71120 1.00000
  La4 La 0.64461 0.05950 0.28923 1.00000
  La5 La 0.00014 0.99997 0.00028 1.00000
  Tb1 Tb 0.07764 0.27426 0.15528 1.00000
  Tb2 Tb 0.92232 0.72576 0.84464 1.00000
  Tb3 Tb 0.14708 0.56398 0.29417 1.00000
  Tb4 Tb 0.85272 0.43600 0.70543 1.00000
  Tb5 Tb 0.21643 0.85471 0.43287 1.00000
  Tb6 Tb 0.78376 0.14526 0.56752 1.00000
  Tb7 Tb 0.57831 0.77900 0.15661 1.00000
  Tb8 Tb 0.42172 0.22099 0.84344 1.00000
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