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La2TbHo3

Alexandria ALEX

Alex-ID: agm017743841 · Space group: C2/c (#15)

Basic Information

Formula
La2TbHo3
Alex-ID
agm017743841
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.81
ų
Cell a
6.2556
Å
Cell b
7.1989
Å
Cell c
9.5633
Å
α angle
112.18
°
β angle
90.11
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbHo3
La
4.00 · 33.3%
Tb
2.00 · 16.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-56.0370
eV
Raw total energy
-56.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.4948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2025-04-14 02:24:45

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: agm017743841).

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 agm017743841
data_agm017743841
_cell_length_a     6.25564
_cell_length_b     7.19887
_cell_length_c     9.56331
_cell_angle_alpha  112.17638
_cell_angle_beta   90.11062
_cell_angle_gamma  89.94516
_cell_volume       398.81013
_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 0.58573 0.46088 0.67021 1.00000
  La2 La 0.08576 0.20964 0.67015 1.00000
  La3 La 0.91424 0.79036 0.32985 1.00000
  La4 La 0.41427 0.53912 0.32979 1.00000
  Tb1 Tb 0.75011 0.87663 0.00004 1.00000
  Tb2 Tb 0.24989 0.12337 0.99996 1.00000
  Ho1 Ho 0.25010 0.62658 0.99998 1.00000
  Ho2 Ho 0.74990 0.37342 0.00002 1.00000
  Ho3 Ho 0.08226 0.71156 0.67120 1.00000
  Ho4 Ho 0.41764 0.04025 0.32873 1.00000
  Ho5 Ho 0.58236 0.95975 0.67127 1.00000
  Ho6 Ho 0.91774 0.28844 0.32880 1.00000
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