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Ce(PrIr)3

Alexandria ALEX

Alex-ID: agm003545384 · Space group: C2/m (#12)

Basic Information

Formula
Ce(PrIr)3
Alex-ID
agm003545384
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.65
ų
Cell a
7.1141
Å
Cell b
7.1141
Å
Cell c
7.2332
Å
α angle
89.81
°
β angle
89.81
°
γ angle
92.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PrIr)3
Ce
2.00 · 14.3%
Pr
6.00 · 42.9%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-101.0204
eV
Raw total energy
-101.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
10.0382
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pr5Ir3 PrIr2 CeIr

Computed at

2022-03-23 10:06:44.876249

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: agm003545384).

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 agm003545384
data_agm003545384
_cell_length_a     7.11412
_cell_length_b     7.11412
_cell_length_c     7.23320
_cell_angle_alpha  89.80663
_cell_angle_beta   89.80663
_cell_angle_gamma  92.74139
_cell_volume       365.65360
_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
  Ce1 Ce 0.77123 0.77123 0.87210 1.00000
  Ce2 Ce 0.22877 0.22877 0.12790 1.00000
  Pr1 Pr 0.67768 0.67768 0.39556 1.00000
  Pr2 Pr 0.17700 0.82300 0.50000 1.00000
  Pr3 Pr 0.82300 0.17700 0.50000 1.00000
  Pr4 Pr 0.25966 0.74034 0.00000 1.00000
  Pr5 Pr 0.74034 0.25966 0.00000 1.00000
  Pr6 Pr 0.32232 0.32232 0.60444 1.00000
  Ir1 Ir 0.93176 0.93176 0.18717 1.00000
  Ir2 Ir 0.96415 0.51518 0.71220 1.00000
  Ir3 Ir 0.51518 0.96415 0.71220 1.00000
  Ir4 Ir 0.03585 0.48482 0.28780 1.00000
  Ir5 Ir 0.48482 0.03585 0.28780 1.00000
  Ir6 Ir 0.06824 0.06824 0.81283 1.00000
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