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La3(Tb4Ho)2

Alexandria ALEX

Alex-ID: agm005608601 · Space group: P-1 (#2)

Basic Information

Formula
La3(Tb4Ho)2
Alex-ID
agm005608601
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.82
ų
Cell a
6.2417
Å
Cell b
8.0444
Å
Cell c
9.5166
Å
α angle
65.07
°
β angle
90.00
°
γ angle
97.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Tb4Ho)2
La
3.00 · 23.1%
Tb
8.00 · 61.5%
Ho
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-60.6804
eV
Raw total energy
-60.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_198_spg2

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2023-06-16 00:08:18.180886

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: agm005608601).

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 agm005608601
data_agm005608601
_cell_length_a     6.24171
_cell_length_b     8.04440
_cell_length_c     9.51663
_cell_angle_alpha  65.07362
_cell_angle_beta   90.00095
_cell_angle_gamma  97.49605
_cell_volume       428.82048
_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 0.00000 0.00000 1.00000
  La2 La 0.53994 0.23310 0.84475 1.00000
  La3 La 0.46006 0.76690 0.15525 1.00000
  Tb1 Tb 0.22840 0.38434 0.07893 1.00000
  Tb2 Tb 0.77160 0.61566 0.92107 1.00000
  Tb3 Tb 0.15229 0.92323 0.38792 1.00000
  Tb4 Tb 0.84771 0.07677 0.61208 1.00000
  Tb5 Tb 0.31103 0.84555 0.76508 1.00000
  Tb6 Tb 0.07904 0.46687 0.68871 1.00000
  Tb7 Tb 0.92096 0.53313 0.31129 1.00000
  Tb8 Tb 0.68897 0.15445 0.23492 1.00000
  Ho1 Ho 0.61706 0.69321 0.53878 1.00000
  Ho2 Ho 0.38294 0.30679 0.46122 1.00000
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