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Ce2Be3SnPt4

Alexandria ALEX

Alex-ID: agm004516396 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2Be3SnPt4
Alex-ID
agm004516396
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
174.06
ų
Cell a
4.0747
Å
Cell b
4.0747
Å
Cell c
10.4834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Be3SnPt4
Ce
2.00 · 20.0%
Be
3.00 · 30.0%
Sn
1.00 · 10.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.7791
eV/atom
Corrected total energy
-59.1925
eV
Raw total energy
-59.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8965
Total magnetisation
1.0108
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ce2SnPt2 Be2Pt CeBe2Pt3 CeSnPt

Computed at

2022-06-21 02:53:20.517996

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: agm004516396).

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 agm004516396
data_agm004516396
_cell_length_a     4.07472
_cell_length_b     4.07472
_cell_length_c     10.48339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.05948
_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 0.50000 0.00000 0.23711 1.00000
  Ce2 Ce 0.00000 0.50000 0.76289 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.88784 1.00000
  Be3 Be 0.00000 0.50000 0.11216 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.66672 1.00000
  Pt4 Pt 0.00000 0.50000 0.33328 1.00000
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