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Ce3BPt8

Alexandria ALEX

Alex-ID: agm005995485 · Space group: P3m1 (#156)

Basic Information

Formula
Ce3BPt8
Alex-ID
agm005995485
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
235.01
ų
Cell a
5.4438
Å
Cell b
5.4438
Å
Cell c
9.1567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3BPt8
Ce
3.00 · 25.0%
B
1.00 · 8.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
-0.7296
eV/atom
Corrected total energy
-81.9387
eV
Raw total energy
-81.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.4887
Total magnetisation
1.8283
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

CePt2 CePt3 CeBPt3

Computed at

2023-09-07 17:53:45.395489

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: agm005995485).

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 agm005995485
data_agm005995485
_cell_length_a     5.44385
_cell_length_b     5.44385
_cell_length_c     9.15672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       235.00788
_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 0.33333 0.66667 0.51520 1.00000
  Ce2 Ce 0.33333 0.66667 0.91450 1.00000
  Ce3 Ce 0.00000 0.00000 0.10021 1.00000
  B1 B 0.00000 0.00000 0.59347 1.00000
  Pt1 Pt 0.66667 0.33333 0.47962 1.00000
  Pt2 Pt 0.66667 0.33333 0.98607 1.00000
  Pt3 Pt 0.49883 0.50117 0.23576 1.00000
  Pt4 Pt 0.49883 0.99765 0.23576 1.00000
  Pt5 Pt 0.00235 0.50117 0.23576 1.00000
  Pt6 Pt 0.83073 0.16927 0.73454 1.00000
  Pt7 Pt 0.83073 0.66146 0.73454 1.00000
  Pt8 Pt 0.33854 0.16927 0.73454 1.00000
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