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Ce4(Al8Pt3)3

Alexandria ALEX

Alex-ID: agm008598397 · Space group: P-1 (#2)

Basic Information

Formula
Ce4(Al8Pt3)3
Alex-ID
agm008598397
Elements
3
Sites
37
Space group
P-1 (#2)
Crystal system
triclinic
Volume
648.26
ų
Cell a
7.5872
Å
Cell b
7.5857
Å
Cell c
13.2338
Å
α angle
84.54
°
β angle
100.99
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4(Al8Pt3)3
Ce
4.00 · 10.8%
Al
24.00 · 64.9%
Pt
9.00 · 24.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8771
eV/atom
Corrected total energy
-200.8722
eV
Raw total energy
-200.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
25.0235
Total magnetisation
2.3169
μB

Additional Information

Prototype ID

A4B9C24_1_spg2

Decomposition

Ce4(Al8Pt3)3

Computed at

2024-08-25 01:37:41.561747

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: agm008598397).

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 agm008598397
data_agm008598397
_cell_length_a     7.58718
_cell_length_b     7.58570
_cell_length_c     13.23378
_cell_angle_alpha  84.54471
_cell_angle_beta   100.98702
_cell_angle_gamma  119.88672
_cell_volume       648.26293
_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 0.43717 0.83229 0.80687 1.00000
  Ce2 Ce 0.56283 0.16771 0.19313 1.00000
  Ce3 Ce 0.76789 0.50138 0.80686 1.00000
  Ce4 Ce 0.23211 0.49862 0.19314 1.00000
  Al1 Al 0.48147 0.16640 0.94561 1.00000
  Al2 Al 0.51853 0.83360 0.05439 1.00000
  Al3 Al 0.02032 0.16661 0.56018 1.00000
  Al4 Al 0.97968 0.83339 0.43982 1.00000
  Al5 Al 0.35221 0.83323 0.55806 1.00000
  Al6 Al 0.64779 0.16677 0.44194 1.00000
  Al7 Al 0.61928 0.83417 0.33333 1.00000
  Al8 Al 0.38072 0.16583 0.66667 1.00000
  Al9 Al 0.05502 0.49244 0.66689 1.00000
  Al10 Al 0.94498 0.50756 0.33311 1.00000
  Al11 Al 0.73018 0.84131 0.66586 1.00000
  Al12 Al 0.26982 0.15869 0.33414 1.00000
  Al13 Al 0.14836 0.49964 0.94553 1.00000
  Al14 Al 0.85164 0.50036 0.05447 1.00000
  Al15 Al 0.81785 0.83303 0.95424 1.00000
  Al16 Al 0.18215 0.16697 0.04576 1.00000
  Al17 Al 0.31379 0.49996 0.44192 1.00000
  Al18 Al 0.68621 0.50004 0.55808 1.00000
  Al19 Al 0.09981 0.83622 0.18318 1.00000
  Al20 Al 0.90019 0.16378 0.81682 1.00000
  Al21 Al 0.30632 0.36764 0.81552 1.00000
  Al22 Al 0.69368 0.63236 0.18448 1.00000
  Al23 Al 0.10283 0.96043 0.81669 1.00000
  Al24 Al 0.89717 0.03957 0.18331 1.00000
  Pt1 Pt 0.38602 0.50679 0.63774 1.00000
  Pt2 Pt 0.61398 0.49321 0.36226 1.00000
  Pt3 Pt 0.17084 0.82912 0.00006 1.00000
  Pt4 Pt 0.82916 0.17088 0.99994 1.00000
  Pt5 Pt 0.29438 0.83310 0.36223 1.00000
  Pt6 Pt 0.70562 0.16690 0.63777 1.00000
  Pt7 Pt 0.04601 0.82665 0.63711 1.00000
  Pt8 Pt 0.95399 0.17335 0.36289 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
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