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La5Tb5Pr2

Alexandria ALEX

Alex-ID: agm005648700 · Space group: C2/m (#12)

Basic Information

Formula
La5Tb5Pr2
Alex-ID
agm005648700
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.23
ų
Cell a
5.1711
Å
Cell b
10.9606
Å
Cell c
8.2263
Å
α angle
98.64
°
β angle
71.68
°
γ angle
76.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb5Pr2
La
5.00 · 41.7%
Tb
5.00 · 41.7%
Pr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-57.0741
eV
Raw total energy
-57.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
20.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La3Tb4Pr La2Pr LaPr

Computed at

2023-06-19 02:14:12.782862

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: agm005648700).

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 agm005648700
data_agm005648700
_cell_length_a     5.17115
_cell_length_b     10.96064
_cell_length_c     8.22632
_cell_angle_alpha  98.63509
_cell_angle_beta   71.68114
_cell_angle_gamma  76.35554
_cell_volume       417.23411
_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 0.66925 0.24824 0.41326 1.00000
  La2 La 0.00080 0.24811 0.75030 1.00000
  La3 La 0.99920 0.75189 0.24970 1.00000
  La4 La 0.33075 0.75176 0.58674 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.66699 0.74966 0.91637 1.00000
  Tb3 Tb 0.33351 0.99967 0.33332 1.00000
  Tb4 Tb 0.66649 0.00033 0.66668 1.00000
  Tb5 Tb 0.33301 0.25034 0.08363 1.00000
  Pr1 Pr 0.33399 0.50039 0.83163 1.00000
  Pr2 Pr 0.66601 0.49961 0.16837 1.00000
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