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LaTb3Ho4

Alexandria ALEX

Alex-ID: agm017297710 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTb3Ho4
Alex-ID
agm017297710
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.45
ų
Cell a
12.0560
Å
Cell b
12.0560
Å
Cell c
6.1832
Å
α angle
75.18
°
β angle
104.82
°
γ angle
162.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3Ho4
La
1.00 · 12.5%
Tb
3.00 · 37.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-37.1523
eV
Raw total energy
-37.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
9.5252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

Tb2Ho Tb2Ho7 LaHo2

Computed at

2025-02-02 08:43:40

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: agm017297710).

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 agm017297710
data_agm017297710
_cell_length_a     12.05601
_cell_length_b     12.05601
_cell_length_c     6.18321
_cell_angle_alpha  75.18020
_cell_angle_beta   104.81980
_cell_angle_gamma  162.88753
_cell_volume       255.44524
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.75007 0.24993 0.24960 1.00000
  Tb3 Tb 0.24993 0.75007 0.75040 1.00000
  Ho1 Ho 0.37406 0.62594 0.53771 1.00000
  Ho2 Ho 0.62594 0.37406 0.46229 1.00000
  Ho3 Ho 0.12633 0.87367 0.96190 1.00000
  Ho4 Ho 0.87367 0.12633 0.03810 1.00000
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