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Ce3Al6Pt5

Alexandria ALEX

Alex-ID: agm005702430 · Space group: Pmmn (#59)

Basic Information

Formula
Ce3Al6Pt5
Alex-ID
agm005702430
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
523.57
ų
Cell a
4.2937
Å
Cell b
9.4508
Å
Cell c
12.9024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al6Pt5
Ce
6.00 · 21.4%
Al
12.00 · 42.9%
Pt
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.0178
eV/atom
Corrected total energy
-169.9284
eV
Raw total energy
-169.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
29.7601
Total magnetisation
2.1146
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Ce(AlPt)2 Ce3(AlPt)4 CeAl5Pt3

Computed at

2023-06-30 07:47:10.341367

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: agm005702430).

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 agm005702430
data_agm005702430
_cell_length_a     4.29372
_cell_length_b     9.45080
_cell_length_c     12.90236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.56561
_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 0.00000 0.24596 0.69919 1.00000
  Ce2 Ce 0.50000 0.75404 0.19919 1.00000
  Ce3 Ce 0.50000 0.75404 0.80081 1.00000
  Ce4 Ce 0.00000 0.25731 0.00000 1.00000
  Ce5 Ce 0.50000 0.74269 0.50000 1.00000
  Ce6 Ce 0.00000 0.24596 0.30081 1.00000
  Al1 Al 0.00000 0.98132 0.84716 1.00000
  Al2 Al 0.50000 0.01868 0.65284 1.00000
  Al3 Al 0.50000 0.41364 0.81987 1.00000
  Al4 Al 0.50000 0.57897 0.00000 1.00000
  Al5 Al 0.00000 0.42103 0.50000 1.00000
  Al6 Al 0.00000 0.58636 0.68013 1.00000
  Al7 Al 0.00000 0.58636 0.31987 1.00000
  Al8 Al 0.50000 0.96116 0.00000 1.00000
  Al9 Al 0.00000 0.98132 0.15284 1.00000
  Al10 Al 0.50000 0.41364 0.18013 1.00000
  Al11 Al 0.00000 0.03884 0.50000 1.00000
  Al12 Al 0.50000 0.01868 0.34716 1.00000
  Pt1 Pt 0.00000 0.53795 0.88332 1.00000
  Pt2 Pt 0.00000 0.86658 0.65644 1.00000
  Pt3 Pt 0.00000 0.80032 0.00000 1.00000
  Pt4 Pt 0.50000 0.46205 0.61668 1.00000
  Pt5 Pt 0.50000 0.19968 0.50000 1.00000
  Pt6 Pt 0.00000 0.53795 0.11668 1.00000
  Pt7 Pt 0.50000 0.46205 0.38332 1.00000
  Pt8 Pt 0.00000 0.86658 0.34356 1.00000
  Pt9 Pt 0.50000 0.13342 0.84356 1.00000
  Pt10 Pt 0.50000 0.13342 0.15644 1.00000
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