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Pr7Gd3Lu2

Alexandria ALEX

Alex-ID: agm101803154 · Space group: R-3 (#148)

Basic Information

Formula
Pr7Gd3Lu2
Alex-ID
agm101803154
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
409.95
ų
Cell a
6.3333
Å
Cell b
6.3318
Å
Cell c
12.3582
Å
α angle
89.97
°
β angle
104.86
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Gd3Lu2
Pr
7.00 · 58.3%
Gd
3.00 · 25.0%
Lu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-84.4620
eV
Raw total energy
-84.4620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
16.7429
Total magnetisation
21.8896
μB

Additional Information

Prototype ID

A2B3C7_327_spg12

Decomposition

Gd3Lu GdLu Pr

Computed at

2025-05-17 12:15:19

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: agm101803154).

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 agm101803154
data_agm101803154
_cell_length_a     6.33331
_cell_length_b     6.33178
_cell_length_c     12.35821
_cell_angle_alpha  89.96599
_cell_angle_beta   104.86089
_cell_angle_gamma  120.00560
_cell_volume       409.95081
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16529 0.74805 0.24661 1.00000
  Pr3 Pr 0.49742 0.41668 0.24649 1.00000
  Pr4 Pr 0.82894 0.08047 0.24665 1.00000
  Pr5 Pr 0.83471 0.25195 0.75339 1.00000
  Pr6 Pr 0.17106 0.91953 0.75335 1.00000
  Pr7 Pr 0.50258 0.58332 0.75351 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.33365 0.16690 0.50023 1.00000
  Gd3 Gd 0.66635 0.83310 0.49977 1.00000
  Lu1 Lu 0.66681 0.33339 0.00006 1.00000
  Lu2 Lu 0.33319 0.66661 0.99994 1.00000
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