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Ac2(LaTb)5

Alexandria ALEX

Alex-ID: agm005653158 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(LaTb)5
Alex-ID
agm005653158
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.95
ų
Cell a
5.2769
Å
Cell b
8.2702
Å
Cell c
11.1115
Å
α angle
72.52
°
β angle
76.26
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(LaTb)5
Ac
2.00 · 16.7%
La
5.00 · 41.7%
Tb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
0.0350
eV/atom
Corrected total energy
-55.5951
eV
Raw total energy
-55.5951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
19.5511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaTb Ac

Computed at

2023-06-19 02:24:16.158845

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: agm005653158).

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 agm005653158
data_agm005653158
_cell_length_a     5.27685
_cell_length_b     8.27017
_cell_length_c     11.11154
_cell_angle_alpha  72.52329
_cell_angle_beta   76.26398
_cell_angle_gamma  71.39578
_cell_volume       432.94543
_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 0.91732 0.41791 0.74746 1.00000
  Ac2 Ac 0.08268 0.58209 0.25254 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.33509 0.33086 0.99895 1.00000
  La3 La 0.41194 0.92373 0.25238 1.00000
  La4 La 0.58806 0.07627 0.74762 1.00000
  La5 La 0.66491 0.66914 0.00105 1.00000
  Tb1 Tb 0.82846 0.84174 0.50134 1.00000
  Tb2 Tb 0.24827 0.75520 0.74825 1.00000
  Tb3 Tb 0.75173 0.24480 0.25175 1.00000
  Tb4 Tb 0.17154 0.15826 0.49866 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
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