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Ce6ZnSi3

Alexandria ALEX

Alex-ID: agm003579679 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce6ZnSi3
Alex-ID
agm003579679
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
507.76
ų
Cell a
7.4053
Å
Cell b
8.0447
Å
Cell c
8.5346
Å
α angle
90.00
°
β angle
92.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ZnSi3
Ce
12.00 · 60.0%
Zn
2.00 · 10.0%
Si
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2290
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-111.4495
eV
Raw total energy
-111.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
51.7427
Total magnetisation
8.2411
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

CeZn Ce5Si3

Computed at

2022-04-01 22:50:26.770795

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: agm003579679).

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 agm003579679
data_agm003579679
_cell_length_a     7.40527
_cell_length_b     8.04470
_cell_length_c     8.53460
_cell_angle_alpha  90.00000
_cell_angle_beta   92.95844
_cell_angle_gamma  90.00000
_cell_volume       507.75554
_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 0.64620 0.17918 0.92191 1.00000
  Ce2 Ce 0.67148 0.16612 0.58266 1.00000
  Ce3 Ce 0.74541 0.39101 0.24799 1.00000
  Ce4 Ce 0.25459 0.60899 0.75201 1.00000
  Ce5 Ce 0.32852 0.83388 0.41734 1.00000
  Ce6 Ce 0.35380 0.82082 0.07809 1.00000
  Ce7 Ce 0.14620 0.32082 0.42191 1.00000
  Ce8 Ce 0.17148 0.33388 0.08266 1.00000
  Ce9 Ce 0.24541 0.10899 0.74799 1.00000
  Ce10 Ce 0.75459 0.89101 0.25201 1.00000
  Ce11 Ce 0.82852 0.66612 0.91734 1.00000
  Ce12 Ce 0.85380 0.67918 0.57809 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.53987 0.86316 0.74109 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Si3 Si 0.46013 0.13684 0.25891 1.00000
  Si4 Si 0.03987 0.63684 0.24109 1.00000
  Si5 Si 0.00000 0.00000 0.50000 1.00000
  Si6 Si 0.96013 0.36316 0.75891 1.00000
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