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Ac2La5Tb4

Alexandria ALEX

Alex-ID: agm005646121 · Space group: Immm (#71)

Basic Information

Formula
Ac2La5Tb4
Alex-ID
agm005646121
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
401.42
ų
Cell a
3.7493
Å
Cell b
5.2239
Å
Cell c
22.0232
Å
α angle
69.15
°
β angle
94.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La5Tb4
Ac
2.00 · 18.2%
La
5.00 · 45.5%
Tb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-50.9762
eV
Raw total energy
-50.9762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_637_spg71

Decomposition

LaTb La5Tb Ac

Computed at

2023-06-22 02:49:08.919482

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: agm005646121).

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 agm005646121
data_agm005646121
_cell_length_a     3.74929
_cell_length_b     5.22392
_cell_length_c     22.02317
_cell_angle_alpha  69.14956
_cell_angle_beta   94.88300
_cell_angle_gamma  90.00000
_cell_volume       401.42172
_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 0.59111 0.72644 0.18223 1.00000
  Ac2 Ac 0.40889 0.27356 0.81777 1.00000
  La1 La 0.13927 0.08193 0.27854 1.00000
  La2 La 0.86073 0.91807 0.72146 1.00000
  La3 La 0.22737 0.81797 0.45474 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.77263 0.18203 0.54526 1.00000
  Tb1 Tb 0.68294 0.45088 0.36588 1.00000
  Tb2 Tb 0.04419 0.36735 0.08837 1.00000
  Tb3 Tb 0.31706 0.54912 0.63412 1.00000
  Tb4 Tb 0.95581 0.63265 0.91163 1.00000
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