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CePrZn4

Alexandria ALEX

Alex-ID: agm050755686 · Space group: P6/mmm (#191)

Basic Information

Formula
CePrZn4
Alex-ID
agm050755686
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
127.76
ų
Cell a
4.6335
Å
Cell b
4.6335
Å
Cell c
6.8714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrZn4
Ce
1.00 · 16.7%
Pr
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-17.7141
eV
Raw total energy
-17.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7150
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

CePrZn4

Computed at

2025-04-14 00:52:35

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: agm050755686).

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 agm050755686
data_agm050755686
_cell_length_a     4.63354
_cell_length_b     4.63354
_cell_length_c     6.87142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.76223
_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 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.77652 1.00000
  Zn2 Zn 0.66667 0.33333 0.22348 1.00000
  Zn3 Zn 0.33333 0.66667 0.22348 1.00000
  Zn4 Zn 0.66667 0.33333 0.77652 1.00000
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