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La3Tb3Ho8

Alexandria ALEX

Alex-ID: agm005692025 · Space group: Immm (#71)

Basic Information

Formula
La3Tb3Ho8
Alex-ID
agm005692025
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
466.50
ų
Cell a
9.7475
Å
Cell b
9.7475
Å
Cell c
9.7475
Å
α angle
146.10
°
β angle
77.48
°
γ angle
112.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb3Ho8
La
3.00 · 21.4%
Tb
3.00 · 21.4%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
0.1043
eV/atom
Corrected total energy
-63.8470
eV
Raw total energy
-63.8470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.9413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb2Ho Tb2Ho7 LaHo2

Computed at

2023-07-01 11:21:31.768866

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: agm005692025).

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 agm005692025
data_agm005692025
_cell_length_a     9.74754
_cell_length_b     9.74754
_cell_length_c     9.74754
_cell_angle_alpha  146.09643
_cell_angle_beta   77.47846
_cell_angle_gamma  112.75734
_cell_volume       466.50385
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.81442 0.00000 0.81442 1.00000
  La3 La 0.18558 0.00000 0.18558 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.20316 0.20316 0.00000 1.00000
  Tb3 Tb 0.79684 0.79684 0.00000 1.00000
  Ho1 Ho 0.11966 0.33813 0.78153 1.00000
  Ho2 Ho 0.88034 0.66187 0.21847 1.00000
  Ho3 Ho 0.55659 0.33813 0.21847 1.00000
  Ho4 Ho 0.44341 0.66187 0.78153 1.00000
  Ho5 Ho 0.76108 0.15924 0.60184 1.00000
  Ho6 Ho 0.23892 0.84076 0.39816 1.00000
  Ho7 Ho 0.55741 0.15924 0.39816 1.00000
  Ho8 Ho 0.44259 0.84076 0.60184 1.00000
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