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Sr2Ce3Pt4

Alexandria ALEX

Alex-ID: agm005678066 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2Ce3Pt4
Alex-ID
agm005678066
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
466.69
ų
Cell a
7.8596
Å
Cell b
7.9729
Å
Cell c
7.9404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ce3Pt4
Sr
4.00 · 22.2%
Ce
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.9027
eV/atom
Corrected total energy
-107.3141
eV
Raw total energy
-107.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
40.2681
Total magnetisation
5.6073
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Sr7Pt3 Sr3Pt2 CePt

Computed at

2023-06-29 00:36:56.356436

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: agm005678066).

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 agm005678066
data_agm005678066
_cell_length_a     7.85960
_cell_length_b     7.97291
_cell_length_c     7.94036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.29146
_cell_volume       466.69473
_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
  Sr1 Sr 0.56973 0.18995 0.32471 1.00000
  Sr2 Sr 0.93027 0.81005 0.82471 1.00000
  Sr3 Sr 0.43027 0.81005 0.67529 1.00000
  Sr4 Sr 0.06973 0.18995 0.17529 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.74942 0.24610 0.83897 1.00000
  Ce4 Ce 0.75058 0.75390 0.33897 1.00000
  Ce5 Ce 0.25058 0.75390 0.16103 1.00000
  Ce6 Ce 0.24942 0.24610 0.66103 1.00000
  Pt1 Pt 0.86802 0.09571 0.54719 1.00000
  Pt2 Pt 0.63198 0.90429 0.04719 1.00000
  Pt3 Pt 0.13198 0.90429 0.45281 1.00000
  Pt4 Pt 0.36802 0.09571 0.95281 1.00000
  Pt5 Pt 0.87077 0.50933 0.13146 1.00000
  Pt6 Pt 0.62923 0.49067 0.63146 1.00000
  Pt7 Pt 0.12923 0.49067 0.86854 1.00000
  Pt8 Pt 0.37077 0.50933 0.36854 1.00000
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