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La2Tb(PrHo2)2

Alexandria ALEX

Alex-ID: agm024553917 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb(PrHo2)2
Alex-ID
agm024553917
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.41
ų
Cell a
9.6442
Å
Cell b
9.6442
Å
Cell c
9.6965
Å
α angle
64.80
°
β angle
115.20
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(PrHo2)2
La
2.00 · 22.2%
Tb
1.00 · 11.1%
Pr
2.00 · 22.2%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-42.3128
eV
Raw total energy
-42.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5157
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

La3Pr5 TbPrHo4 LaHo2 Tb2Ho

Computed at

2025-03-16 05:52:04

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: agm024553917).

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 agm024553917
data_agm024553917
_cell_length_a     9.64417
_cell_length_b     9.64417
_cell_length_c     9.69653
_cell_angle_alpha  64.80192
_cell_angle_beta   115.19808
_cell_angle_gamma  158.15409
_cell_volume       302.40821
_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 0.33567 0.66433 0.50045 1.00000
  La2 La 0.66433 0.33567 0.49955 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.85267 0.14733 0.83730 1.00000
  Pr2 Pr 0.14733 0.85267 0.16270 1.00000
  Ho1 Ho 0.81540 0.18460 0.16280 1.00000
  Ho2 Ho 0.18460 0.81540 0.83720 1.00000
  Ho3 Ho 0.51987 0.48013 0.83165 1.00000
  Ho4 Ho 0.48013 0.51987 0.16835 1.00000
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