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Ce2Zn2CuNi5

Alexandria ALEX

Alex-ID: agm005138807 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2Zn2CuNi5
Alex-ID
agm005138807
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
307.03
ų
Cell a
3.4165
Å
Cell b
9.4799
Å
Cell c
9.4799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn2CuNi5
Ce
4.00 · 20.0%
Zn
4.00 · 20.0%
Cu
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2624
eV/atom
Formation energy
-0.0932
eV/atom
Corrected total energy
-96.8718
eV
Raw total energy
-96.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
21.3535
Total magnetisation
-1.4003
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

CeZnCu5 Ce3Zn3CuNi2 CeZnNi4

Computed at

2022-07-15 03:22:18.665482

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: agm005138807).

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 agm005138807
data_agm005138807
_cell_length_a     3.41648
_cell_length_b     9.47989
_cell_length_c     9.47989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.03287
_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 0.67789 0.17789 1.00000
  Ce2 Ce 0.00000 0.32211 0.82211 1.00000
  Ce3 Ce 0.00000 0.17789 0.32211 1.00000
  Ce4 Ce 0.00000 0.82211 0.67789 1.00000
  Zn1 Zn 0.00000 0.12159 0.62159 1.00000
  Zn2 Zn 0.00000 0.87841 0.37841 1.00000
  Zn3 Zn 0.00000 0.62159 0.87841 1.00000
  Zn4 Zn 0.00000 0.37841 0.12159 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.19409 0.05216 1.00000
  Ni2 Ni 0.50000 0.80591 0.94784 1.00000
  Ni3 Ni 0.50000 0.05216 0.80591 1.00000
  Ni4 Ni 0.50000 0.69409 0.44784 1.00000
  Ni5 Ni 0.50000 0.94784 0.19409 1.00000
  Ni6 Ni 0.50000 0.30591 0.55216 1.00000
  Ni7 Ni 0.50000 0.55216 0.69409 1.00000
  Ni8 Ni 0.50000 0.44784 0.30591 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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