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La3(TbHo4)2

Alexandria ALEX

Alex-ID: agm005608587 · Space group: C2/m (#12)

Basic Information

Formula
La3(TbHo4)2
Alex-ID
agm005608587
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.21
ų
Cell a
5.0697
Å
Cell b
8.0270
Å
Cell c
12.9242
Å
α angle
55.91
°
β angle
101.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(TbHo4)2
La
3.00 · 23.1%
Tb
2.00 · 15.4%
Ho
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-60.2660
eV
Raw total energy
-60.2660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_330_spg12

Decomposition

Tb2Ho Tb2Ho7 LaHo2

Computed at

2023-06-15 22:29:12.164333

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: agm005608587).

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 agm005608587
data_agm005608587
_cell_length_a     5.06967
_cell_length_b     8.02699
_cell_length_c     12.92421
_cell_angle_alpha  55.91161
_cell_angle_beta   101.29928
_cell_angle_gamma  90.00186
_cell_volume       423.20682
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.53917 0.22726 0.07793 1.00000
  La3 La 0.46083 0.77274 0.92207 1.00000
  Tb1 Tb 0.76840 0.61669 0.53689 1.00000
  Tb2 Tb 0.23160 0.38331 0.46311 1.00000
  Ho1 Ho 0.07952 0.45363 0.15904 1.00000
  Ho2 Ho 0.92048 0.54637 0.84096 1.00000
  Ho3 Ho 0.15722 0.91712 0.31409 1.00000
  Ho4 Ho 0.84278 0.08288 0.68591 1.00000
  Ho5 Ho 0.30615 0.84699 0.61268 1.00000
  Ho6 Ho 0.38169 0.31779 0.76348 1.00000
  Ho7 Ho 0.61831 0.68221 0.23652 1.00000
  Ho8 Ho 0.69385 0.15301 0.38732 1.00000
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