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Pr3HoIr3

Alexandria ALEX

Alex-ID: agm003545390 · Space group: C2/m (#12)

Basic Information

Formula
Pr3HoIr3
Alex-ID
agm003545390
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.69
ų
Cell a
7.3225
Å
Cell b
7.3225
Å
Cell c
6.8692
Å
α angle
81.20
°
β angle
81.20
°
γ angle
82.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoIr3
Pr
6.00 · 42.9%
Ho
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.5325
eV/atom
Corrected total energy
-98.4810
eV
Raw total energy
-98.4810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
8.1895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_330_spg12

Decomposition

Pr5Ir3 HoIr2 Ho4Ir3

Computed at

2022-04-04 04:04:10.355490

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: agm003545390).

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 agm003545390
data_agm003545390
_cell_length_a     7.32254
_cell_length_b     7.32254
_cell_length_c     6.86923
_cell_angle_alpha  81.19641
_cell_angle_beta   81.19641
_cell_angle_gamma  82.73926
_cell_volume       357.69312
_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 0.70295 0.70295 0.49452 1.00000
  Pr2 Pr 0.19220 0.80780 0.50000 1.00000
  Pr3 Pr 0.80780 0.19220 0.50000 1.00000
  Pr4 Pr 0.27857 0.72143 0.00000 1.00000
  Pr5 Pr 0.72143 0.27857 0.00000 1.00000
  Pr6 Pr 0.29705 0.29705 0.50548 1.00000
  Ho1 Ho 0.78862 0.78862 0.95241 1.00000
  Ho2 Ho 0.21138 0.21138 0.04759 1.00000
  Ir1 Ir 0.94684 0.94684 0.21161 1.00000
  Ir2 Ir 0.99812 0.49710 0.76159 1.00000
  Ir3 Ir 0.49710 0.99812 0.76159 1.00000
  Ir4 Ir 0.00188 0.50290 0.23841 1.00000
  Ir5 Ir 0.50290 0.00188 0.23841 1.00000
  Ir6 Ir 0.05316 0.05316 0.78839 1.00000
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