Navigation

HEAS Data Platform · Materials Science Database

Ce3Ir2Pt

Alexandria ALEX

Alex-ID: agm005802607 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Ir2Pt
Alex-ID
agm005802607
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
276.93
ų
Cell a
3.9629
Å
Cell b
7.9160
Å
Cell c
9.1179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ir2Pt
Ce
6.00 · 50.0%
Ir
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
-0.6196
eV/atom
Corrected total energy
-90.6589
eV
Raw total energy
-90.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
26.3726
Total magnetisation
3.6332
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

CeIr CePt

Computed at

2023-08-16 22:46:54.035114

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: agm005802607).

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 agm005802607
data_agm005802607
_cell_length_a     3.96294
_cell_length_b     7.91602
_cell_length_c     9.11787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49593
_cell_volume       276.92800
_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 0.63131 0.26262 0.05917 1.00000
  Ce2 Ce 0.13512 0.27025 0.75000 1.00000
  Ce3 Ce 0.63131 0.26262 0.44083 1.00000
  Ce4 Ce 0.86488 0.72975 0.25000 1.00000
  Ce5 Ce 0.36869 0.73738 0.94083 1.00000
  Ce6 Ce 0.36869 0.73738 0.55917 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.48690 0.97379 0.25000 1.00000
  Ir4 Ir 0.51310 0.02621 0.75000 1.00000
  Pt1 Pt 0.23058 0.46117 0.25000 1.00000
  Pt2 Pt 0.76942 0.53883 0.75000 1.00000
Get direct link