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La7Pr2Gd3

Alexandria ALEX

Alex-ID: agm101697384 · Space group: R-3 (#148)

Basic Information

Formula
La7Pr2Gd3
Alex-ID
agm101697384
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
431.99
ų
Cell a
6.4385
Å
Cell b
6.4392
Å
Cell c
12.5873
Å
α angle
75.22
°
β angle
75.20
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pr2Gd3
La
7.00 · 58.3%
Pr
2.00 · 16.7%
Gd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-86.0742
eV
Raw total energy
-86.0742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.2900
Total magnetisation
22.1811
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

La2Pr La5Pr Gd

Computed at

2025-05-16 21:18:00

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: agm101697384).

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 agm101697384
data_agm101697384
_cell_length_a     6.43854
_cell_length_b     6.43916
_cell_length_c     12.58731
_cell_angle_alpha  75.21984
_cell_angle_beta   75.20098
_cell_angle_gamma  60.03149
_cell_volume       431.99011
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.58502 0.24558 0.25076 1.00000
  La3 La 0.91886 0.58518 0.25072 1.00000
  La4 La 0.24553 0.91874 0.25061 1.00000
  La5 La 0.41498 0.75442 0.74924 1.00000
  La6 La 0.75447 0.08126 0.74939 1.00000
  La7 La 0.08114 0.41482 0.74928 1.00000
  Pr1 Pr 0.66678 0.66660 0.00001 1.00000
  Pr2 Pr 0.33322 0.33340 0.99999 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.83354 0.83339 0.49974 1.00000
  Gd3 Gd 0.16646 0.16661 0.50026 1.00000
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