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Ce3Zn7Pt4

Alexandria ALEX

Alex-ID: agm005695243 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Zn7Pt4
Alex-ID
agm005695243
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.93
ų
Cell a
4.3411
Å
Cell b
8.0229
Å
Cell c
8.5035
Å
α angle
68.94
°
β angle
75.21
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn7Pt4
Ce
3.00 · 21.4%
Zn
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.6719
eV/atom
Corrected total energy
-60.5076
eV
Raw total energy
-60.5076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.9397
Total magnetisation
1.5728
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ce2Zn17 CeZnPt Ce(Zn2Pt)2

Computed at

2023-06-29 18:09:41.954493

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: agm005695243).

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 agm005695243
data_agm005695243
_cell_length_a     4.34109
_cell_length_b     8.02295
_cell_length_c     8.50349
_cell_angle_alpha  68.94342
_cell_angle_beta   75.21138
_cell_angle_gamma  74.30346
_cell_volume       261.92974
_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 0.29668 0.19915 0.20748 1.00000
  Ce2 Ce 0.70332 0.80085 0.79252 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.32586 0.83466 0.51361 1.00000
  Zn2 Zn 0.49519 0.19584 0.81377 1.00000
  Zn3 Zn 0.85656 0.36374 0.92315 1.00000
  Zn4 Zn 0.67413 0.16534 0.48639 1.00000
  Zn5 Zn 0.14344 0.63626 0.07685 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50481 0.80416 0.18623 1.00000
  Pt1 Pt 0.65859 0.45891 0.22391 1.00000
  Pt2 Pt 0.34141 0.54109 0.77609 1.00000
  Pt3 Pt 0.88424 0.90108 0.33045 1.00000
  Pt4 Pt 0.11576 0.09892 0.66955 1.00000
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