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La2Tb6Ho5

Alexandria ALEX

Alex-ID: agm005662575 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2Tb6Ho5
Alex-ID
agm005662575
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
858.89
ų
Cell a
3.6027
Å
Cell b
11.7540
Å
Cell c
20.2827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb6Ho5
La
4.00 · 15.4%
Tb
12.00 · 46.2%
Ho
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
0.1024
eV/atom
Corrected total energy
-118.4203
eV
Raw total energy
-118.4203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2023-06-19 20:37:04.635519

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: agm005662575).

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 agm005662575
data_agm005662575
_cell_length_a     3.60268
_cell_length_b     11.75403
_cell_length_c     20.28274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       858.89355
_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 0.33276 0.28019 1.00000
  La2 La 0.00000 0.66724 0.71981 1.00000
  La3 La 0.00000 0.83276 0.21981 1.00000
  La4 La 0.00000 0.16724 0.78019 1.00000
  Tb1 Tb 0.00000 0.07755 0.36311 1.00000
  Tb2 Tb 0.00000 0.92245 0.63689 1.00000
  Tb3 Tb 0.00000 0.57755 0.13689 1.00000
  Tb4 Tb 0.00000 0.42245 0.86311 1.00000
  Tb5 Tb 0.50000 0.32023 0.12243 1.00000
  Tb6 Tb 0.50000 0.67977 0.87757 1.00000
  Tb7 Tb 0.50000 0.82023 0.37757 1.00000
  Tb8 Tb 0.50000 0.17977 0.62243 1.00000
  Tb9 Tb 0.00000 0.55977 0.42433 1.00000
  Tb10 Tb 0.00000 0.44023 0.57567 1.00000
  Tb11 Tb 0.00000 0.05977 0.07567 1.00000
  Tb12 Tb 0.00000 0.94023 0.92433 1.00000
  Ho1 Ho 0.50000 0.30010 0.44657 1.00000
  Ho2 Ho 0.50000 0.69990 0.55343 1.00000
  Ho3 Ho 0.50000 0.80010 0.05343 1.00000
  Ho4 Ho 0.50000 0.19990 0.94657 1.00000
  Ho5 Ho 0.50000 0.59476 0.28096 1.00000
  Ho6 Ho 0.50000 0.40524 0.71904 1.00000
  Ho7 Ho 0.50000 0.09476 0.21904 1.00000
  Ho8 Ho 0.50000 0.90524 0.78096 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
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