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Ce(ZnAs)3

Alexandria ALEX

Alex-ID: agm012672151 · Space group: R-3 (#148)

Basic Information

Formula
Ce(ZnAs)3
Alex-ID
agm012672151
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
315.47
ų
Cell a
8.0825
Å
Cell b
8.0825
Å
Cell c
8.0825
Å
α angle
53.38
°
β angle
53.38
°
γ angle
53.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ZnAs)3
Ce
2.00 · 14.3%
Zn
6.00 · 42.9%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5241
eV/atom
Corrected total energy
-54.7718
eV
Raw total energy
-54.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6295
Total magnetisation
1.9486
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Ce(ZnAs)3

Computed at

2024-11-13 23:59:10.596683

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: agm012672151).

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 agm012672151
data_agm012672151
_cell_length_a     8.08254
_cell_length_b     8.08254
_cell_length_c     8.08254
_cell_angle_alpha  53.37671
_cell_angle_beta   53.37671
_cell_angle_gamma  53.37671
_cell_volume       315.47238
_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 0.66634 0.66634 0.66634 1.00000
  Ce2 Ce 0.33366 0.33366 0.33366 1.00000
  Zn1 Zn 0.21573 0.87676 0.54212 1.00000
  Zn2 Zn 0.87676 0.54212 0.21573 1.00000
  Zn3 Zn 0.54212 0.21573 0.87676 1.00000
  Zn4 Zn 0.45788 0.78427 0.12324 1.00000
  Zn5 Zn 0.12324 0.45788 0.78427 1.00000
  Zn6 Zn 0.78427 0.12324 0.45788 1.00000
  As1 As 0.41490 0.08374 0.75528 1.00000
  As2 As 0.75528 0.41490 0.08374 1.00000
  As3 As 0.08374 0.75528 0.41490 1.00000
  As4 As 0.91626 0.24472 0.58510 1.00000
  As5 As 0.24472 0.58510 0.91626 1.00000
  As6 As 0.58510 0.91626 0.24472 1.00000
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