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Ce3PmIr2

Alexandria ALEX

Alex-ID: agm071817003 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce3PmIr2
Alex-ID
agm071817003
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.13
ų
Cell a
6.8106
Å
Cell b
6.8106
Å
Cell c
3.8050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PmIr2
Ce
3.00 · 50.0%
Pm
1.00 · 16.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.4513
eV/atom
Corrected total energy
-42.9821
eV
Raw total energy
-42.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.9820
Total magnetisation
1.8836
μB

Additional Information

Prototype ID

AB2C3_4683_spg1

Decomposition

Ce5Ir3 Pm5Ir2 Ce7Ir3

Computed at

2025-04-13 19:04:05

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: agm071817003).

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 agm071817003
data_agm071817003
_cell_length_a     6.81057
_cell_length_b     6.81057
_cell_length_c     3.80497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60096
_cell_volume       169.13292
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.21353 0.78647 0.50000 1.00000
  Ir2 Ir 0.78647 0.21353 0.50000 1.00000
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