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PrGd2Ho9

Alexandria ALEX

Alex-ID: agm102034751 · Space group: P6/mmm (#191)

Basic Information

Formula
PrGd2Ho9
Alex-ID
agm102034751
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
383.27
ų
Cell a
11.2206
Å
Cell b
11.2206
Å
Cell c
3.5147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGd2Ho9
Pr
1.00 · 8.3%
Gd
2.00 · 16.7%
Ho
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-73.5787
eV
Raw total energy
-73.5787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.2061
Total magnetisation
14.8186
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Gd3Ho Ho PrHo8

Computed at

2025-05-21 01:53:14

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: agm102034751).

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 agm102034751
data_agm102034751
_cell_length_a     11.22058
_cell_length_b     11.22058
_cell_length_c     3.51475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98833
_cell_volume       383.27157
_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 0.00000 0.00000 1.00000
  Gd1 Gd 0.33329 0.66671 0.00000 1.00000
  Gd2 Gd 0.66671 0.33329 0.00000 1.00000
  Ho1 Ho 0.17762 0.82238 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.17773 0.35535 0.50000 1.00000
  Ho5 Ho 0.82238 0.17762 0.50000 1.00000
  Ho6 Ho 0.35535 0.17773 0.50000 1.00000
  Ho7 Ho 0.82227 0.64465 0.50000 1.00000
  Ho8 Ho 0.50000 0.00000 0.00000 1.00000
  Ho9 Ho 0.64465 0.82227 0.50000 1.00000
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