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Ce6BePt8

Alexandria ALEX

Alex-ID: agm072146076 · Space group: P-1 (#2)

Basic Information

Formula
Ce6BePt8
Alex-ID
agm072146076
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.80
ų
Cell a
5.6539
Å
Cell b
8.0765
Å
Cell c
8.2805
Å
α angle
110.19
°
β angle
98.32
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6BePt8
Ce
6.00 · 40.0%
Be
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.9439
eV/atom
Corrected total energy
-102.1926
eV
Raw total energy
-102.1926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
29.3996
Total magnetisation
3.2132
μB

Additional Information

Prototype ID

AB6C8_1163_spg12

Decomposition

Ce3Pt4 CeBe2Pt3 CePt

Computed at

2024-10-05 17:59:05.295329

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: agm072146076).

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 agm072146076
data_agm072146076
_cell_length_a     5.65392
_cell_length_b     8.07650
_cell_length_c     8.28054
_cell_angle_alpha  110.18716
_cell_angle_beta   98.32428
_cell_angle_gamma  105.16553
_cell_volume       330.80231
_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 0.65035 0.60357 0.83284 1.00000
  Ce2 Ce 0.07481 0.26928 0.49998 1.00000
  Ce3 Ce 0.61086 0.11092 0.76746 1.00000
  Ce4 Ce 0.34965 0.39643 0.16716 1.00000
  Ce5 Ce 0.92519 0.73072 0.50002 1.00000
  Ce6 Ce 0.38914 0.88908 0.23254 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.79325 0.17989 0.15041 1.00000
  Pt2 Pt 0.20675 0.82011 0.84959 1.00000
  Pt3 Pt 0.85439 0.51254 0.13032 1.00000
  Pt4 Pt 0.42039 0.70117 0.51699 1.00000
  Pt5 Pt 0.87673 0.87807 0.20493 1.00000
  Pt6 Pt 0.14561 0.48746 0.86968 1.00000
  Pt7 Pt 0.57961 0.29883 0.48301 1.00000
  Pt8 Pt 0.12327 0.12193 0.79507 1.00000
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