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Ce3PaIr3

Alexandria ALEX

Alex-ID: agm003545409 · Space group: C2/m (#12)

Basic Information

Formula
Ce3PaIr3
Alex-ID
agm003545409
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.93
ų
Cell a
6.8741
Å
Cell b
6.8741
Å
Cell c
7.1844
Å
α angle
89.49
°
β angle
89.49
°
γ angle
97.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PaIr3
Ce
6.00 · 42.9%
Pa
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.5782
eV/atom
Corrected total energy
-115.8610
eV
Raw total energy
-115.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
30.9296
Total magnetisation
3.3604
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Ce5Ir3 CePa2Ir3

Computed at

2022-03-23 10:58:43.271099

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: agm003545409).

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 agm003545409
data_agm003545409
_cell_length_a     6.87411
_cell_length_b     6.87411
_cell_length_c     7.18441
_cell_angle_alpha  89.49307
_cell_angle_beta   89.49307
_cell_angle_gamma  96.99755
_cell_volume       336.92921
_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 0.64008 0.64008 0.38023 1.00000
  Ce2 Ce 0.16990 0.83010 0.50000 1.00000
  Ce3 Ce 0.83010 0.16990 0.50000 1.00000
  Ce4 Ce 0.25848 0.74152 0.00000 1.00000
  Ce5 Ce 0.74152 0.25848 0.00000 1.00000
  Ce6 Ce 0.35992 0.35992 0.61977 1.00000
  Pa1 Pa 0.76642 0.76642 0.86486 1.00000
  Pa2 Pa 0.23358 0.23358 0.13514 1.00000
  Ir1 Ir 0.92227 0.92227 0.19301 1.00000
  Ir2 Ir 0.95894 0.50649 0.71011 1.00000
  Ir3 Ir 0.50649 0.95894 0.71011 1.00000
  Ir4 Ir 0.04106 0.49351 0.28989 1.00000
  Ir5 Ir 0.49351 0.04106 0.28989 1.00000
  Ir6 Ir 0.07773 0.07773 0.80699 1.00000
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