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Ce11Zn9Co4

Alexandria ALEX

Alex-ID: agm005733166 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce11Zn9Co4
Alex-ID
agm005733166
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
501.79
ų
Cell a
3.5671
Å
Cell b
12.3008
Å
Cell c
12.3008
Å
α angle
111.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce11Zn9Co4
Ce
11.00 · 45.8%
Zn
9.00 · 37.5%
Co
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.2588
eV/atom
Corrected total energy
-111.4822
eV
Raw total energy
-111.4822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.3221
Total magnetisation
2.6262
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

CeZn CeZn2Co Ce

Computed at

2023-07-10 23:32:15.294449

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: agm005733166).

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 agm005733166
data_agm005733166
_cell_length_a     3.56713
_cell_length_b     12.30078
_cell_length_c     12.30078
_cell_angle_alpha  111.61379
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.78894
_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 0.57915 0.93392 1.00000
  Ce2 Ce 0.00000 0.42085 0.06608 1.00000
  Ce3 Ce 0.00000 0.93392 0.57915 1.00000
  Ce4 Ce 0.00000 0.06608 0.42085 1.00000
  Ce5 Ce 0.00000 0.62660 0.37340 1.00000
  Ce6 Ce 0.00000 0.37340 0.62660 1.00000
  Ce7 Ce 0.00000 0.84416 0.15584 1.00000
  Ce8 Ce 0.00000 0.15584 0.84416 1.00000
  Ce9 Ce 0.00000 0.00000 0.00000 1.00000
  Ce10 Ce 0.00000 0.68757 0.68757 1.00000
  Ce11 Ce 0.00000 0.31243 0.31243 1.00000
  Zn1 Zn 0.50000 0.63820 0.16758 1.00000
  Zn2 Zn 0.50000 0.36180 0.83242 1.00000
  Zn3 Zn 0.50000 0.16758 0.63820 1.00000
  Zn4 Zn 0.50000 0.83242 0.36180 1.00000
  Zn5 Zn 0.50000 0.77719 0.91630 1.00000
  Zn6 Zn 0.50000 0.22281 0.08370 1.00000
  Zn7 Zn 0.50000 0.91630 0.77719 1.00000
  Zn8 Zn 0.50000 0.08370 0.22281 1.00000
  Zn9 Zn 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.55185 0.75396 1.00000
  Co2 Co 0.50000 0.44815 0.24604 1.00000
  Co3 Co 0.50000 0.75396 0.55185 1.00000
  Co4 Co 0.50000 0.24604 0.44815 1.00000
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