Navigation

HEAS Data Platform · Materials Science Database

LaTb5Ho

Alexandria ALEX

Alex-ID: agm005757534 · Space group: C2/c (#15)

Basic Information

Formula
LaTb5Ho
Alex-ID
agm005757534
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
461.84
ų
Cell a
6.8144
Å
Cell b
6.8144
Å
Cell c
13.6709
Å
α angle
61.93
°
β angle
61.93
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5Ho
La
2.00 · 14.3%
Tb
10.00 · 71.4%
Ho
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1931
eV/atom
Corrected total energy
-62.6314
eV
Raw total energy
-62.6314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
16.5992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_452_spg15

Decomposition

Tb5Ho Tb2Ho La3Tb5

Computed at

2023-07-14 08:31:15.520846

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: agm005757534).

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 agm005757534
data_agm005757534
_cell_length_a     6.81437
_cell_length_b     6.81437
_cell_length_c     13.67090
_cell_angle_alpha  61.92850
_cell_angle_beta   61.92850
_cell_angle_gamma  60.08643
_cell_volume       461.84322
_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 0.72049 0.27951 0.75000 1.00000
  La2 La 0.27951 0.72049 0.25000 1.00000
  Tb1 Tb 0.15744 0.39816 0.75340 1.00000
  Tb2 Tb 0.64725 0.69335 0.49986 1.00000
  Tb3 Tb 0.39816 0.15744 0.25340 1.00000
  Tb4 Tb 0.15678 0.84322 0.75000 1.00000
  Tb5 Tb 0.30665 0.35275 0.00014 1.00000
  Tb6 Tb 0.69335 0.64725 0.99986 1.00000
  Tb7 Tb 0.84322 0.15678 0.25000 1.00000
  Tb8 Tb 0.60184 0.84256 0.74660 1.00000
  Tb9 Tb 0.35275 0.30665 0.50014 1.00000
  Tb10 Tb 0.84256 0.60184 0.24660 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
Get direct link