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LaTb3Ho

Alexandria ALEX

Alex-ID: agm005720107 · Space group: P-1 (#2)

Basic Information

Formula
LaTb3Ho
Alex-ID
agm005720107
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.22
ų
Cell a
6.2172
Å
Cell b
9.5026
Å
Cell c
9.5294
Å
α angle
130.02
°
β angle
109.29
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3Ho
La
2.00 · 20.0%
Tb
6.00 · 60.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-46.5456
eV
Raw total energy
-46.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
14.8968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7495_spg2

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2023-07-04 14:10:16.961545

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: agm005720107).

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 agm005720107
data_agm005720107
_cell_length_a     6.21717
_cell_length_b     9.50261
_cell_length_c     9.52941
_cell_angle_alpha  130.02092
_cell_angle_beta   109.29211
_cell_angle_gamma  102.40566
_cell_volume       328.21594
_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 0.44961 0.04905 0.20037 1.00000
  La2 La 0.55039 0.95095 0.79963 1.00000
  Tb1 Tb 0.94847 0.55019 0.19756 1.00000
  Tb2 Tb 0.84811 0.64792 0.59648 1.00000
  Tb3 Tb 0.65186 0.84998 0.40037 1.00000
  Tb4 Tb 0.34814 0.15002 0.59963 1.00000
  Tb5 Tb 0.05153 0.44981 0.80244 1.00000
  Tb6 Tb 0.15189 0.35208 0.40352 1.00000
  Ho1 Ho 0.25360 0.25507 0.00158 1.00000
  Ho2 Ho 0.74640 0.74494 0.99842 1.00000
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