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Ce2Be4Pt5

Alexandria ALEX

Alex-ID: agm005665875 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Be4Pt5
Alex-ID
agm005665875
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
178.13
ų
Cell a
5.5359
Å
Cell b
5.4722
Å
Cell c
7.3570
Å
α angle
79.03
°
β angle
67.90
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Be4Pt5
Ce
2.00 · 18.2%
Be
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.8278
eV/atom
Corrected total energy
-66.3187
eV
Raw total energy
-66.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
11.8014
Total magnetisation
1.9060
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

CeBe2Pt3 Be5Pt CePt

Computed at

2023-06-21 10:00:08.816077

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: agm005665875).

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 agm005665875
data_agm005665875
_cell_length_a     5.53587
_cell_length_b     5.47220
_cell_length_c     7.35703
_cell_angle_alpha  79.02949
_cell_angle_beta   67.89967
_cell_angle_gamma  59.61435
_cell_volume       178.13029
_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 0.86697 1.00000 0.26606 1.00000
  Ce2 Ce 0.13303 0.00000 0.73394 1.00000
  Be1 Be 0.46821 0.32053 0.74305 1.00000
  Be2 Be 0.53179 0.67947 0.25695 1.00000
  Be3 Be 0.21126 0.32053 0.25695 1.00000
  Be4 Be 0.78874 0.67947 0.74305 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
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