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La4Tb7Ho

Alexandria ALEX

Alex-ID: agm003669729 · Space group: C2/m (#12)

Basic Information

Formula
La4Tb7Ho
Alex-ID
agm003669729
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.85
ų
Cell a
5.9750
Å
Cell b
11.9516
Å
Cell c
6.7562
Å
α angle
84.95
°
β angle
63.76
°
γ angle
75.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb7Ho
La
4.00 · 33.3%
Tb
7.00 · 58.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2711
eV/atom
Formation energy
0.2662
eV/atom
Corrected total energy
-53.5196
eV
Raw total energy
-53.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
19.5129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2022-04-20 11:25:24.383744

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: agm003669729).

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 agm003669729
data_agm003669729
_cell_length_a     5.97496
_cell_length_b     11.95159
_cell_length_c     6.75617
_cell_angle_alpha  84.94905
_cell_angle_beta   63.75658
_cell_angle_gamma  75.52456
_cell_volume       418.85225
_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 0.63950 0.22436 0.49663 1.00000
  La2 La 0.36050 0.77564 0.50337 1.00000
  La3 La 0.70385 0.70805 0.88424 1.00000
  La4 La 0.29615 0.29195 0.11576 1.00000
  Tb1 Tb 0.79245 0.91835 0.49675 1.00000
  Tb2 Tb 0.20755 0.08165 0.50325 1.00000
  Tb3 Tb 0.03722 0.63556 0.28999 1.00000
  Tb4 Tb 0.96278 0.36444 0.71001 1.00000
  Tb5 Tb 0.35614 0.51092 0.77680 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.64386 0.48908 0.22320 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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