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La2TbPr8

Alexandria ALEX

Alex-ID: agm005928512 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2TbPr8
Alex-ID
agm005928512
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.76
ų
Cell a
6.8994
Å
Cell b
10.4879
Å
Cell c
10.4879
Å
α angle
38.68
°
β angle
59.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbPr8
La
2.00 · 18.2%
Tb
1.00 · 9.1%
Pr
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-51.2034
eV
Raw total energy
-51.2034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_317_spg12

Decomposition

LaTb4Pr3 La3Pr5 Pr

Computed at

2023-10-20 14:25:35

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: agm005928512).

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 agm005928512
data_agm005928512
_cell_length_a     6.89936
_cell_length_b     10.48793
_cell_length_c     10.48793
_cell_angle_alpha  38.68463
_cell_angle_beta   59.89268
_cell_angle_gamma  59.89267
_cell_volume       401.75683
_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 0.57884 0.80476 0.80476 1.00000
  La2 La 0.42116 0.19524 0.19524 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.23256 0.34893 0.82365 1.00000
  Pr2 Pr 0.76744 0.17635 0.65107 1.00000
  Pr3 Pr 0.16904 0.75627 0.75627 1.00000
  Pr4 Pr 0.83096 0.24373 0.24373 1.00000
  Pr5 Pr 0.23256 0.82365 0.34893 1.00000
  Pr6 Pr 0.76744 0.65107 0.17635 1.00000
  Pr7 Pr 0.73324 0.59095 0.59095 1.00000
  Pr8 Pr 0.26676 0.40905 0.40905 1.00000
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