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Ce2Zn3Ge4

Alexandria ALEX

Alex-ID: agm005660084 · Space group: Cmce (#64)

Basic Information

Formula
Ce2Zn3Ge4
Alex-ID
agm005660084
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
349.37
ų
Cell a
5.8611
Å
Cell b
7.8973
Å
Cell c
8.0970
Å
α angle
90.00
°
β angle
111.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn3Ge4
Ce
4.00 · 22.2%
Zn
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-76.3663
eV
Raw total energy
-76.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.1103
Total magnetisation
0.9636
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

CeZnGe2 CeZn11 Ce2(ZnGe2)3

Computed at

2023-06-29 07:54:38.269832

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: agm005660084).

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 agm005660084
data_agm005660084
_cell_length_a     5.86111
_cell_length_b     7.89725
_cell_length_c     8.09696
_cell_angle_alpha  90.00000
_cell_angle_beta   111.21895
_cell_angle_gamma  90.00000
_cell_volume       349.37237
_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 0.11718 0.57990 0.23436 1.00000
  Ce2 Ce 0.88282 0.42010 0.76564 1.00000
  Ce3 Ce 0.38282 0.07990 0.76564 1.00000
  Ce4 Ce 0.61718 0.92010 0.23436 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.53637 0.75000 0.57273 1.00000
  Zn4 Zn 0.96363 0.25000 0.42727 1.00000
  Zn5 Zn 0.46363 0.25000 0.42727 1.00000
  Zn6 Zn 0.03637 0.75000 0.57273 1.00000
  Ge1 Ge 0.70269 0.75000 0.90539 1.00000
  Ge2 Ge 0.79731 0.25000 0.09461 1.00000
  Ge3 Ge 0.29731 0.25000 0.09461 1.00000
  Ge4 Ge 0.20269 0.75000 0.90539 1.00000
  Ge5 Ge 0.18476 0.94579 0.36951 1.00000
  Ge6 Ge 0.81524 0.05421 0.63049 1.00000
  Ge7 Ge 0.31524 0.44579 0.63049 1.00000
  Ge8 Ge 0.68476 0.55421 0.36951 1.00000
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