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Ce2HoZn3

Alexandria ALEX

Alex-ID: agm032241963 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce2HoZn3
Alex-ID
agm032241963
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
278.92
ų
Cell a
5.0821
Å
Cell b
5.0821
Å
Cell c
12.4700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoZn3
Ce
4.00 · 33.3%
Ho
2.00 · 16.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2260
eV/atom
Corrected total energy
-43.2734
eV
Raw total energy
-43.2734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4053
Total magnetisation
2.1802
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

HoZn2 Ce CeZn

Computed at

2025-04-14 15:12:04

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: agm032241963).

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 agm032241963
data_agm032241963
_cell_length_a     5.08208
_cell_length_b     5.08208
_cell_length_c     12.47001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.92006
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.33333 0.66667 0.16470 1.00000
  Ce3 Ce 0.66667 0.33333 0.83530 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.66693 1.00000
  Ho2 Ho 0.66667 0.33333 0.33307 1.00000
  Zn1 Zn 0.33333 0.66667 0.41559 1.00000
  Zn2 Zn 0.66667 0.33333 0.08782 1.00000
  Zn3 Zn 0.00000 0.00000 0.74708 1.00000
  Zn4 Zn 0.00000 0.00000 0.25292 1.00000
  Zn5 Zn 0.33333 0.66667 0.91218 1.00000
  Zn6 Zn 0.66667 0.33333 0.58441 1.00000
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