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La5Tb2Ho5

Alexandria ALEX

Alex-ID: agm005648924 · Space group: C2/m (#12)

Basic Information

Formula
La5Tb2Ho5
Alex-ID
agm005648924
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.06
ų
Cell a
5.1180
Å
Cell b
10.8422
Å
Cell c
8.1399
Å
α angle
98.68
°
β angle
71.68
°
γ angle
76.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb2Ho5
La
5.00 · 41.7%
Tb
2.00 · 16.7%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-56.4350
eV
Raw total energy
-56.4350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
19.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaTb La5Tb LaHo2

Computed at

2023-06-19 02:25:12.655223

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: agm005648924).

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 agm005648924
data_agm005648924
_cell_length_a     5.11803
_cell_length_b     10.84219
_cell_length_c     8.13989
_cell_angle_alpha  98.68496
_cell_angle_beta   71.67663
_cell_angle_gamma  76.34801
_cell_volume       404.06489
_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 0.66770 0.25142 0.41318 1.00000
  La2 La 0.99700 0.25150 0.75450 1.00000
  La3 La 0.00300 0.74850 0.24550 1.00000
  La4 La 0.33230 0.74858 0.58682 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.33246 0.50090 0.83418 1.00000
  Tb2 Tb 0.66754 0.49910 0.16582 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.66872 0.74646 0.91610 1.00000
  Ho3 Ho 0.33272 0.99999 0.33457 1.00000
  Ho4 Ho 0.66728 0.00001 0.66543 1.00000
  Ho5 Ho 0.33128 0.25354 0.08390 1.00000
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