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Ce6CuPt8

Alexandria ALEX

Alex-ID: agm072109727 · Space group: Immm (#71)

Basic Information

Formula
Ce6CuPt8
Alex-ID
agm072109727
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
325.88
ų
Cell a
6.6870
Å
Cell b
8.0406
Å
Cell c
8.0404
Å
α angle
99.68
°
β angle
114.55
°
γ angle
114.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CuPt8
Ce
6.00 · 40.0%
Cu
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.9495
eV/atom
Corrected total energy
-102.7094
eV
Raw total energy
-102.7094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
26.8397
Total magnetisation
3.3583
μB

Additional Information

Prototype ID

AB6C8_276_spg12

Decomposition

Ce3Pt4 Cu

Computed at

2024-10-06 06:28:56.983195

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: agm072109727).

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 agm072109727
data_agm072109727
_cell_length_a     6.68702
_cell_length_b     8.04057
_cell_length_c     8.04043
_cell_angle_alpha  99.68234
_cell_angle_beta   114.55394
_cell_angle_gamma  114.55651
_cell_volume       325.88160
_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 0.71939 0.89165 0.54682 1.00000
  Ce2 Ce 0.73145 0.23150 0.23150 1.00000
  Ce3 Ce 0.28085 0.45319 0.10834 1.00000
  Ce4 Ce 0.28061 0.10835 0.45318 1.00000
  Ce5 Ce 0.26855 0.76850 0.76850 1.00000
  Ce6 Ce 0.71915 0.54681 0.89166 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.70927 0.15615 0.84379 1.00000
  Pt2 Pt 0.29073 0.84385 0.15621 1.00000
  Pt3 Pt 0.29828 0.50027 0.49957 1.00000
  Pt4 Pt 0.00039 0.33052 0.66950 1.00000
  Pt5 Pt 0.29101 0.15618 0.84383 1.00000
  Pt6 Pt 0.70172 0.49973 0.50043 1.00000
  Pt7 Pt 0.99961 0.66948 0.33050 1.00000
  Pt8 Pt 0.70899 0.84382 0.15617 1.00000
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