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La3TbPr6

Alexandria ALEX

Alex-ID: agm005969062 · Space group: C2/m (#12)

Basic Information

Formula
La3TbPr6
Alex-ID
agm005969062
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.92
ų
Cell a
7.2110
Å
Cell b
12.8247
Å
Cell c
10.1126
Å
α angle
147.93
°
β angle
110.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TbPr6
La
3.00 · 30.0%
Tb
1.00 · 10.0%
Pr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2494
eV/atom
Formation energy
0.2437
eV/atom
Corrected total energy
-45.6810
eV
Raw total energy
-45.6810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
17.1985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1302_spg12

Decomposition

LaTb4Pr3 La3Pr5 Pr

Computed at

2023-10-12 00:02:12

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: agm005969062).

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 agm005969062
data_agm005969062
_cell_length_a     7.21097
_cell_length_b     12.82469
_cell_length_c     10.11258
_cell_angle_alpha  147.93121
_cell_angle_beta   110.88754
_cell_angle_gamma  90.00000
_cell_volume       367.92200
_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 0.69542 0.23269 0.39084 1.00000
  La2 La 0.30458 0.76731 0.60916 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.33765 0.31551 0.12396 1.00000
  Pr2 Pr 0.21370 0.68449 0.87604 1.00000
  Pr3 Pr 0.66235 0.68449 0.87604 1.00000
  Pr4 Pr 0.78630 0.31551 0.12396 1.00000
  Pr5 Pr 0.17315 0.83688 0.34631 1.00000
  Pr6 Pr 0.82685 0.16312 0.65369 1.00000
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