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La2TbHo3

Alexandria ALEX

Alex-ID: agm017460061 · Space group: P-31m (#162)

Basic Information

Formula
La2TbHo3
Alex-ID
agm017460061
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
394.31
ų
Cell a
6.2679
Å
Cell b
6.2679
Å
Cell c
11.5895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.0090
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-56.4269
eV
Raw total energy
-56.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
15.6735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2025-03-11 09:38:58

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: agm017460061).

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 agm017460061
data_agm017460061
_cell_length_a     6.26786
_cell_length_b     6.26786
_cell_length_c     11.58948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.30599
_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 0.66667 0.33333 0.50000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.33333 0.66667 0.00000 1.00000
  Tb2 Tb 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.33390 0.00000 0.24779 1.00000
  Ho2 Ho 0.33390 0.33390 0.75221 1.00000
  Ho3 Ho 0.66610 0.00000 0.75221 1.00000
  Ho4 Ho 0.00000 0.33390 0.24779 1.00000
  Ho5 Ho 0.66610 0.66610 0.24779 1.00000
  Ho6 Ho 0.00000 0.66610 0.75221 1.00000
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