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La2Tb5Ho2

Alexandria ALEX

Alex-ID: agm034197953 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb5Ho2
Alex-ID
agm034197953
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.63
ų
Cell a
9.5777
Å
Cell b
9.5777
Å
Cell c
9.6167
Å
α angle
64.82
°
β angle
115.18
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5Ho2
La
2.00 · 22.2%
Tb
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-42.1816
eV
Raw total energy
-42.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Tb2Ho La3Tb5 LaHo2

Computed at

2025-02-27 10:24:30

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: agm034197953).

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 agm034197953
data_agm034197953
_cell_length_a     9.57773
_cell_length_b     9.57773
_cell_length_c     9.61674
_cell_angle_alpha  64.82386
_cell_angle_beta   115.17614
_cell_angle_gamma  158.17231
_cell_volume       295.62505
_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 0.33459 0.66541 0.00320 1.00000
  La2 La 0.66541 0.33459 0.99680 1.00000
  Tb1 Tb 0.81439 0.18561 0.66341 1.00000
  Tb2 Tb 0.18561 0.81439 0.33659 1.00000
  Tb3 Tb 0.51931 0.48069 0.33630 1.00000
  Tb4 Tb 0.48069 0.51931 0.66370 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.85256 0.14744 0.33770 1.00000
  Ho2 Ho 0.14744 0.85256 0.66230 1.00000
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