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Ce2BePt6Au

Alexandria ALEX

Alex-ID: agm004941449 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce2BePt6Au
Alex-ID
agm004941449
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
202.56
ų
Cell a
6.5921
Å
Cell b
6.5921
Å
Cell c
6.5921
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BePt6Au
Ce
2.00 · 20.0%
Be
1.00 · 10.0%
Pt
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5318
eV/atom
Formation energy
-0.3313
eV/atom
Corrected total energy
-58.7125
eV
Raw total energy
-58.7125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7590
Total magnetisation
1.4266
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

CeAu3 CePt3 BePt

Computed at

2023-01-10 07:11:59.444239

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: agm004941449).

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 agm004941449
data_agm004941449
_cell_length_a     6.59206
_cell_length_b     6.59207
_cell_length_c     6.59206
_cell_angle_alpha  60.00008
_cell_angle_beta   60.00009
_cell_angle_gamma  90.00023
_cell_volume       202.55785
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.27439 0.72561 1.00000 1.00000
  Pt2 Pt 0.72560 0.72560 1.00000 1.00000
  Pt3 Pt 0.27439 0.27439 0.45122 1.00000
  Pt4 Pt 0.72561 0.27439 0.00000 1.00000
  Pt5 Pt 0.27440 0.27440 0.00000 1.00000
  Pt6 Pt 0.72561 0.72561 0.54878 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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