Ce3(Si3Pt2)2

Alexandria ALEX

Alex-ID: agm008294735 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Ce3(Si3Pt2)2

Alex-ID

agm008294735

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

477.02

Å³

Cell a

4.3041

Cell b

8.5888

Cell c

13.0818

α angle

80.54

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce3(Si3Pt2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0225

eV/atom

Corrected total energy

-175.9692

Raw total energy

-175.9692

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0067

DOS at Fermi level

20.2790

Total magnetisation

0.8463

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

Ce3(Si3Pt2)2

Computed at

2024-10-15 18:52:21.121450

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: agm008294735).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294735
data_agm008294735
_cell_length_a     4.30405
_cell_length_b     8.58878
_cell_length_c     13.08176
_cell_angle_alpha  80.54476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.01775
_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 0.75000 0.23522 0.55942 1.00000
  Ce2 Ce 0.75000 0.41749 0.81326 1.00000
  Ce3 Ce 0.25000 0.76478 0.44058 1.00000
  Ce4 Ce 0.25000 0.58251 0.18674 1.00000
  Ce5 Ce 0.25000 0.07418 0.18676 1.00000
  Ce6 Ce 0.75000 0.92582 0.81324 1.00000
  Si1 Si 0.25000 0.41207 0.42921 1.00000
  Si2 Si 0.25000 0.87387 0.99734 1.00000
  Si3 Si 0.25000 0.12287 0.42954 1.00000
  Si4 Si 0.75000 0.30484 0.28058 1.00000
  Si5 Si 0.25000 0.69516 0.71942 1.00000
  Si6 Si 0.25000 0.19359 0.72574 1.00000
  Si7 Si 0.75000 0.12613 0.00266 1.00000
  Si8 Si 0.75000 0.80641 0.27426 1.00000
  Si9 Si 0.75000 0.62358 0.99780 1.00000
  Si10 Si 0.75000 0.87713 0.57046 1.00000
  Si11 Si 0.25000 0.37642 0.00220 1.00000
  Si12 Si 0.75000 0.58793 0.57079 1.00000
  Pt1 Pt 0.25000 0.64638 0.90651 1.00000
  Pt2 Pt 0.75000 0.03199 0.37481 1.00000
  Pt3 Pt 0.25000 0.14880 0.91323 1.00000
  Pt4 Pt 0.25000 0.96801 0.62519 1.00000
  Pt5 Pt 0.75000 0.35362 0.09349 1.00000
  Pt6 Pt 0.75000 0.85120 0.08677 1.00000
  Pt7 Pt 0.25000 0.46946 0.62510 1.00000
  Pt8 Pt 0.75000 0.53054 0.37490 1.00000

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