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Ce2Zn15Ni2

Alexandria ALEX

Alex-ID: agm003301982 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2Zn15Ni2
Alex-ID
agm003301982
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.79
ų
Cell a
6.7705
Å
Cell b
6.7705
Å
Cell c
6.7705
Å
α angle
82.91
°
β angle
82.91
°
γ angle
82.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn15Ni2
Ce
2.00 · 10.5%
Zn
15.00 · 78.9%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-46.6563
eV
Raw total energy
-46.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
16.7812
Total magnetisation
1.1360
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Ce3Zn22 CeZn2Ni CeZn9Ni2

Computed at

2022-01-18 04:09:04.816249

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: agm003301982).

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 agm003301982
data_agm003301982
_cell_length_a     6.77055
_cell_length_b     6.77055
_cell_length_c     6.77055
_cell_angle_alpha  82.91343
_cell_angle_beta   82.91343
_cell_angle_gamma  82.91343
_cell_volume       303.79169
_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 0.33448 0.33448 0.33448 1.00000
  Ce2 Ce 0.66552 0.66552 0.66552 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.71789 0.28211 1.00000
  Zn5 Zn 0.71789 0.28211 0.00000 1.00000
  Zn6 Zn 0.28211 0.00000 0.71789 1.00000
  Zn7 Zn 0.28211 0.71789 0.00000 1.00000
  Zn8 Zn 0.71789 0.00000 0.28211 1.00000
  Zn9 Zn 0.00000 0.28211 0.71789 1.00000
  Zn10 Zn 0.15308 0.65041 0.65041 1.00000
  Zn11 Zn 0.65041 0.65041 0.15308 1.00000
  Zn12 Zn 0.65041 0.15308 0.65041 1.00000
  Zn13 Zn 0.84692 0.34959 0.34959 1.00000
  Zn14 Zn 0.34959 0.34959 0.84692 1.00000
  Zn15 Zn 0.34959 0.84692 0.34959 1.00000
  Ni1 Ni 0.11004 0.11004 0.11004 1.00000
  Ni2 Ni 0.88996 0.88996 0.88996 1.00000
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