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Ce5Sb3Pt

Alexandria ALEX

Alex-ID: agm048626348 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce5Sb3Pt
Alex-ID
agm048626348
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
498.90
ų
Cell a
9.4424
Å
Cell b
9.4424
Å
Cell c
6.4613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Sb3Pt
Ce
10.00 · 55.6%
Sb
6.00 · 33.3%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9543
eV/atom
Corrected total energy
-113.4259
eV
Raw total energy
-113.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.4745
Total magnetisation
12.3366
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ce5Sb3Pt

Computed at

2024-11-08 20:45:44.417235

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: agm048626348).

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 agm048626348
data_agm048626348
_cell_length_a     9.44240
_cell_length_b     9.44240
_cell_length_c     6.46133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       498.90485
_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 0.33333 0.66667 0.00000 1.00000
  Ce2 Ce 0.66667 0.33333 0.50000 1.00000
  Ce3 Ce 0.66667 0.33333 0.00000 1.00000
  Ce4 Ce 0.33333 0.66667 0.50000 1.00000
  Ce5 Ce 0.00000 0.25722 0.25000 1.00000
  Ce6 Ce 0.74278 0.74278 0.25000 1.00000
  Ce7 Ce 0.25722 0.00000 0.25000 1.00000
  Ce8 Ce 0.00000 0.74278 0.75000 1.00000
  Ce9 Ce 0.25722 0.25722 0.75000 1.00000
  Ce10 Ce 0.74278 0.00000 0.75000 1.00000
  Sb1 Sb 0.00000 0.61165 0.25000 1.00000
  Sb2 Sb 0.38835 0.38835 0.25000 1.00000
  Sb3 Sb 0.61165 0.00000 0.25000 1.00000
  Sb4 Sb 0.00000 0.38835 0.75000 1.00000
  Sb5 Sb 0.61165 0.61165 0.75000 1.00000
  Sb6 Sb 0.38835 0.00000 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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