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Ac6LaTb5

Alexandria ALEX

Alex-ID: agm006117940 · Space group: Immm (#71)

Basic Information

Formula
Ac6LaTb5
Alex-ID
agm006117940
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
461.85
ų
Cell a
5.4692
Å
Cell b
10.3291
Å
Cell c
10.0495
Å
α angle
120.93
°
β angle
105.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6LaTb5
Ac
6.00 · 50.0%
Tb
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-52.2145
eV
Raw total energy
-52.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
16.9891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LaTb7 La3Tb5 Ac

Computed at

2023-08-30 09:19:07.640987

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: agm006117940).

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 agm006117940
data_agm006117940
_cell_length_a     5.46922
_cell_length_b     10.32912
_cell_length_c     10.04947
_cell_angle_alpha  120.92622
_cell_angle_beta   105.79234
_cell_angle_gamma  89.99593
_cell_volume       461.85283
_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 0.83294 0.58068 0.66588 1.00000
  Ac2 Ac 0.83293 0.08519 0.66588 1.00000
  Ac3 Ac 0.49999 0.74535 1.00000 1.00000
  Ac4 Ac 0.50001 0.25465 0.00000 1.00000
  Ac5 Ac 0.16707 0.91481 0.33412 1.00000
  Ac6 Ac 0.16706 0.41932 0.33412 1.00000
  Tb1 Tb 0.66690 0.16690 0.33381 1.00000
  Tb2 Tb 0.33134 0.33134 0.66267 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66866 0.66866 0.33733 1.00000
  Tb5 Tb 0.33310 0.83310 0.66619 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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