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Ce7Pt3

Alexandria ALEX

Alex-ID: agm005269518 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ce7Pt3
Alex-ID
agm005269518
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
476.71
ų
Cell a
6.2628
Å
Cell b
9.3752
Å
Cell c
9.3752
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Pt3
Ce
14.00 · 70.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.4977
eV/atom
Corrected total energy
-129.5574
eV
Raw total energy
-129.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.4014
Total magnetisation
1.9422
μB

Additional Information

Prototype ID

A3B7_396_spg186

Decomposition

CePt Ce

Computed at

2024-10-20 03:43:29

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: agm005269518).

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 agm005269518
data_agm005269518
_cell_length_a     6.26277
_cell_length_b     9.37518
_cell_length_c     9.37518
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.71264
_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 0.84676 0.86397 0.72794 1.00000
  Ce2 Ce 0.84676 0.86397 0.13603 1.00000
  Ce3 Ce 0.34676 0.13603 0.27206 1.00000
  Ce4 Ce 0.84676 0.27206 0.13603 1.00000
  Ce5 Ce 0.34676 0.13603 0.86397 1.00000
  Ce6 Ce 0.34676 0.72794 0.86397 1.00000
  Ce7 Ce 0.77618 0.66667 0.33333 1.00000
  Ce8 Ce 0.27618 0.33333 0.66667 1.00000
  Ce9 Ce 0.77369 0.19556 0.39112 1.00000
  Ce10 Ce 0.77369 0.19556 0.80444 1.00000
  Ce11 Ce 0.27369 0.80444 0.60888 1.00000
  Ce12 Ce 0.77369 0.60888 0.80444 1.00000
  Ce13 Ce 0.27369 0.80444 0.19556 1.00000
  Ce14 Ce 0.27369 0.39112 0.19556 1.00000
  Pt1 Pt 0.54416 0.50858 0.01717 1.00000
  Pt2 Pt 0.54416 0.50858 0.49142 1.00000
  Pt3 Pt 0.04416 0.49142 0.98283 1.00000
  Pt4 Pt 0.54416 0.98283 0.49142 1.00000
  Pt5 Pt 0.04416 0.49142 0.50858 1.00000
  Pt6 Pt 0.04416 0.01717 0.50858 1.00000
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