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Ce2Pt5

Alexandria ALEX

Alex-ID: agm007806654 · Space group: Ibam (#72)

Basic Information

Formula
Ce2Pt5
Alex-ID
agm007806654
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
272.84
ų
Cell a
7.8475
Å
Cell b
7.8475
Å
Cell c
7.8475
Å
α angle
136.43
°
β angle
122.94
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pt5
Ce
4.00 · 28.6%
Pt
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.9056
eV/atom
Corrected total energy
-97.2936
eV
Raw total energy
-97.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
9.6825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_202_spg15

Decomposition

CePt2 CePt3

Computed at

2024-03-10 07:35:42.597284

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: agm007806654).

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 agm007806654
data_agm007806654
_cell_length_a     7.84747
_cell_length_b     7.84747
_cell_length_c     7.84747
_cell_angle_alpha  136.43355
_cell_angle_beta   122.94368
_cell_angle_gamma  74.43152
_cell_volume       272.83636
_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 0.69501 0.39045 0.30456 1.00000
  Ce2 Ce 0.30499 0.60955 0.69544 1.00000
  Ce3 Ce 0.08588 0.89045 0.19544 1.00000
  Ce4 Ce 0.91412 0.10955 0.80456 1.00000
  Pt1 Pt 0.34448 0.12435 0.22013 1.00000
  Pt2 Pt 0.65552 0.87565 0.77987 1.00000
  Pt3 Pt 0.90423 0.62435 0.27987 1.00000
  Pt4 Pt 0.09577 0.37565 0.72013 1.00000
  Pt5 Pt 0.72452 0.47452 0.75000 1.00000
  Pt6 Pt 0.27548 0.02548 0.75000 1.00000
  Pt7 Pt 0.27548 0.52548 0.25000 1.00000
  Pt8 Pt 0.72452 0.97452 0.25000 1.00000
  Pt9 Pt 0.50000 0.75000 0.25000 1.00000
  Pt10 Pt 0.50000 0.25000 0.75000 1.00000
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