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Pr3(YHo4)2

Alexandria ALEX

Alex-ID: agm005604271 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(YHo4)2
Alex-ID
agm005604271
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
420.17
ų
Cell a
6.1931
Å
Cell b
7.9970
Å
Cell c
9.4628
Å
α angle
64.95
°
β angle
83.73
°
γ angle
82.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(YHo4)2
Pr
3.00 · 23.1%
Y
2.00 · 15.4%
Ho
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-63.6010
eV
Raw total energy
-63.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_198_spg2

Decomposition

Pr2Ho7 PrYHo PrHo8

Computed at

2023-06-16 16:57:34.144213

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: agm005604271).

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 agm005604271
data_agm005604271
_cell_length_a     6.19309
_cell_length_b     7.99699
_cell_length_c     9.46280
_cell_angle_alpha  64.94851
_cell_angle_beta   83.72652
_cell_angle_gamma  82.49707
_cell_volume       420.17222
_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
  Pr2 Pr 0.46070 0.07856 0.15479 1.00000
  Pr3 Pr 0.53930 0.92144 0.84521 1.00000
  Y1 Y 0.61663 0.76681 0.53880 1.00000
  Y2 Y 0.38337 0.23319 0.46120 1.00000
  Ho1 Ho 0.22956 0.53756 0.07728 1.00000
  Ho2 Ho 0.77044 0.46244 0.92272 1.00000
  Ho3 Ho 0.15310 0.69002 0.38627 1.00000
  Ho4 Ho 0.84690 0.30998 0.61373 1.00000
  Ho5 Ho 0.07704 0.84427 0.69006 1.00000
  Ho6 Ho 0.30781 0.38880 0.76696 1.00000
  Ho7 Ho 0.69219 0.61120 0.23304 1.00000
  Ho8 Ho 0.92296 0.15573 0.30994 1.00000
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