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CeZnFe

Alexandria ALEX

Alex-ID: agm015890522 · Space group: C2/m (#12)

Basic Information

Formula
CeZnFe
Alex-ID
agm015890522
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.82
ų
Cell a
4.4682
Å
Cell b
4.6842
Å
Cell c
5.8598
Å
α angle
101.28
°
β angle
112.41
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnFe
Ce
2.00 · 33.3%
Zn
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2509
eV/atom
Corrected total energy
-32.8547
eV
Raw total energy
-32.8547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
6.7330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7522_spg12

Decomposition

CeZnFe

Computed at

2025-03-03 03:48:03

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: agm015890522).

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 agm015890522
data_agm015890522
_cell_length_a     4.46819
_cell_length_b     4.68421
_cell_length_c     5.85985
_cell_angle_alpha  101.27705
_cell_angle_beta   112.41259
_cell_angle_gamma  89.98886
_cell_volume       110.81789
_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 0.87309 0.68909 0.74607 1.00000
  Ce2 Ce 0.12691 0.31091 0.25393 1.00000
  Zn1 Zn 0.58171 0.78441 0.16350 1.00000
  Zn2 Zn 0.41829 0.21559 0.83650 1.00000
  Fe1 Fe 0.80620 0.09178 0.61236 1.00000
  Fe2 Fe 0.19380 0.90822 0.38764 1.00000
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