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Ce3PtI3

Alexandria ALEX

Alex-ID: agm045425595 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Ce3PtI3
Alex-ID
agm045425595
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
970.26
ų
Cell a
10.8020
Å
Cell b
10.8020
Å
Cell c
10.8020
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PtI3
Ce
12.00 · 42.9%
Pt
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.1068
eV/atom
Corrected total energy
-145.1506
eV
Raw total energy
-145.1506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
78.7458
Total magnetisation
14.7242
μB

Additional Information

Prototype ID

AB3C3_637_spg5

Decomposition

CePt Ce CeI2

Computed at

2025-03-01 05:40:55

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: agm045425595).

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 agm045425595
data_agm045425595
_cell_length_a     10.80199
_cell_length_b     10.80199
_cell_length_c     10.80199
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       970.26350
_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 0.48154 0.23154 0.46307 1.00000
  Ce2 Ce 0.23154 0.26846 0.75000 1.00000
  Ce3 Ce 0.01846 0.48154 0.75000 1.00000
  Ce4 Ce 0.46307 0.48154 0.23154 1.00000
  Ce5 Ce 0.75000 0.23154 0.26846 1.00000
  Ce6 Ce 0.26846 0.01846 0.03693 1.00000
  Ce7 Ce 0.03693 0.26846 0.01846 1.00000
  Ce8 Ce 0.75000 0.01846 0.48154 1.00000
  Ce9 Ce 0.23154 0.46307 0.48154 1.00000
  Ce10 Ce 0.48154 0.75000 0.01846 1.00000
  Ce11 Ce 0.01846 0.03693 0.26846 1.00000
  Ce12 Ce 0.26846 0.75000 0.23154 1.00000
  Pt1 Pt 0.25000 0.25000 0.25000 1.00000
  Pt2 Pt 0.00000 0.25000 0.50000 1.00000
  Pt3 Pt 0.25000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.25000 1.00000
  I1 I 0.75998 0.74002 0.25000 1.00000
  I2 I 0.50998 0.75998 0.51996 1.00000
  I3 I 0.74002 0.99002 0.98004 1.00000
  I4 I 0.25000 0.75998 0.74002 1.00000
  I5 I 0.98004 0.74002 0.99002 1.00000
  I6 I 0.99002 0.50998 0.25000 1.00000
  I7 I 0.51996 0.50998 0.75998 1.00000
  I8 I 0.25000 0.99002 0.50998 1.00000
  I9 I 0.74002 0.25000 0.75998 1.00000
  I10 I 0.99002 0.98004 0.74002 1.00000
  I11 I 0.50998 0.25000 0.99002 1.00000
  I12 I 0.75998 0.51996 0.50998 1.00000
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