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Ce2P4Ir3Pt

Alexandria ALEX

Alex-ID: agm004518923 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2P4Ir3Pt
Alex-ID
agm004518923
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
169.18
ų
Cell a
4.2251
Å
Cell b
4.2251
Å
Cell c
9.4769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2P4Ir3Pt
Ce
2.00 · 20.0%
P
4.00 · 40.0%
Ir
3.00 · 30.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.0094
eV/atom
Corrected total energy
-76.2721
eV
Raw total energy
-76.2721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8499
Total magnetisation
0.6024
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Ce(PIr)2 CePPt3 CePPt P2Ir

Computed at

2022-06-21 20:03:25.967845

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: agm004518923).

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 agm004518923
data_agm004518923
_cell_length_a     4.22508
_cell_length_b     4.22508
_cell_length_c     9.47692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.17525
_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 0.50000 0.00000 0.24209 1.00000
  Ce2 Ce 0.00000 0.50000 0.75791 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.63942 1.00000
  P4 P 0.00000 0.50000 0.36058 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.88827 1.00000
  Ir3 Ir 0.00000 0.50000 0.11173 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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