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CePuZn4

Alexandria ALEX

Alex-ID: agm055113356 · Space group: P6/mmm (#191)

Basic Information

Formula
CePuZn4
Alex-ID
agm055113356
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
117.22
ų
Cell a
4.7360
Å
Cell b
4.7360
Å
Cell c
6.0346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuZn4
Ce
1.00 · 16.7%
Pu
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-26.9105
eV
Raw total energy
-26.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0937
Total magnetisation
7.0304
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

CePuZn4

Computed at

2024-11-14 00:08:57.319506

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: agm055113356).

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 agm055113356
data_agm055113356
_cell_length_a     4.73600
_cell_length_b     4.73600
_cell_length_c     6.03461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.22055
_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
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.74555 1.00000
  Zn2 Zn 0.66667 0.33333 0.25445 1.00000
  Zn3 Zn 0.33333 0.66667 0.25445 1.00000
  Zn4 Zn 0.66667 0.33333 0.74555 1.00000
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