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Ce3Ir2Pt7

Alexandria ALEX

Alex-ID: agm024892046 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Ir2Pt7
Alex-ID
agm024892046
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.24
ų
Cell a
9.4636
Å
Cell b
9.4636
Å
Cell c
9.4636
Å
α angle
33.20
°
β angle
33.20
°
γ angle
33.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ir2Pt7
Ce
3.00 · 25.0%
Ir
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.7617
eV/atom
Corrected total energy
-87.2799
eV
Raw total energy
-87.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
17.1024
Total magnetisation
1.4773
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

CeIr3 CePt3

Computed at

2025-05-15 19:34:13

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: agm024892046).

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 agm024892046
data_agm024892046
_cell_length_a     9.46357
_cell_length_b     9.46357
_cell_length_c     9.46357
_cell_angle_alpha  33.20180
_cell_angle_beta   33.20180
_cell_angle_gamma  33.20180
_cell_volume       226.23811
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.13898 0.13898 0.13898 1.00000
  Ce3 Ce 0.86102 0.86102 0.86102 1.00000
  Ir1 Ir 0.33293 0.33293 0.33293 1.00000
  Ir2 Ir 0.66707 0.66707 0.66707 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.07904 0.58439 0.58439 1.00000
  Pt3 Pt 0.58439 0.58439 0.07904 1.00000
  Pt4 Pt 0.58439 0.07904 0.58439 1.00000
  Pt5 Pt 0.92096 0.41561 0.41561 1.00000
  Pt6 Pt 0.41561 0.92096 0.41561 1.00000
  Pt7 Pt 0.41561 0.41561 0.92096 1.00000
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