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Ce2Er2ZnSi4

Alexandria ALEX

Alex-ID: agm004567263 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Er2ZnSi4
Alex-ID
agm004567263
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.62
ų
Cell a
6.4500
Å
Cell b
6.4500
Å
Cell c
6.4500
Å
α angle
97.13
°
β angle
115.97
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er2ZnSi4
Ce
2.00 · 22.2%
Er
2.00 · 22.2%
Zn
1.00 · 11.1%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5584
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-45.2405
eV
Raw total energy
-45.2405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9715
Total magnetisation
1.6666
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

CeZnSi ErSi CeSi

Computed at

2022-06-19 20:50:04.181882

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: agm004567263).

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 agm004567263
data_agm004567263
_cell_length_a     6.45000
_cell_length_b     6.45000
_cell_length_c     6.45000
_cell_angle_alpha  97.13035
_cell_angle_beta   115.97229
_cell_angle_gamma  115.97229
_cell_volume       199.61862
_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 1.00000 0.68300 0.68300 1.00000
  Ce2 Ce 0.00000 0.31700 0.31700 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.75662 0.24338 1.00000
  Si2 Si 0.51325 0.75662 0.75662 1.00000
  Si3 Si 0.00000 0.24338 0.75662 1.00000
  Si4 Si 0.48675 0.24338 0.24338 1.00000
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