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Pr9Gd2In

Alexandria ALEX

Alex-ID: agm101720245 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr9Gd2In
Alex-ID
agm101720245
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
408.26
ų
Cell a
11.5319
Å
Cell b
11.5319
Å
Cell c
3.5450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9Gd2In
Pr
9.00 · 75.0%
Gd
2.00 · 16.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-73.9865
eV
Raw total energy
-73.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.4434
Total magnetisation
14.3354
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Pr3In Gd3In Pr

Computed at

2025-05-19 19:21:40

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: agm101720245).

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 agm101720245
data_agm101720245
_cell_length_a     11.53191
_cell_length_b     11.53191
_cell_length_c     3.54498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00312
_cell_volume       408.25665
_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 0.16882 0.83118 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.16898 0.33780 0.00000 1.00000
  Pr5 Pr 0.83118 0.16882 0.00000 1.00000
  Pr6 Pr 0.33780 0.16898 0.00000 1.00000
  Pr7 Pr 0.83102 0.66220 0.00000 1.00000
  Pr8 Pr 0.50000 0.00000 0.50000 1.00000
  Pr9 Pr 0.66220 0.83102 0.00000 1.00000
  Gd1 Gd 0.33331 0.66669 0.50000 1.00000
  Gd2 Gd 0.66669 0.33331 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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