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CePu(ZrAs2)2

Alexandria ALEX

Alex-ID: agm040331258 · Space group: Imma (#74)

Basic Information

Formula
CePu(ZrAs2)2
Alex-ID
agm040331258
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.58
ų
Cell a
8.0256
Å
Cell b
8.0256
Å
Cell c
8.0256
Å
α angle
120.03
°
β angle
119.94
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu(ZrAs2)2
Ce
2.00 · 12.5%
Pu
2.00 · 12.5%
Zr
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.2179
eV/atom
Corrected total energy
-131.4062
eV
Raw total energy
-131.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
28.3726
Total magnetisation
-10.2499
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

CePu(ZrAs2)2

Computed at

2024-11-09 10:51:29.414943

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: agm040331258).

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 agm040331258
data_agm040331258
_cell_length_a     8.02558
_cell_length_b     8.02558
_cell_length_c     8.02558
_cell_angle_alpha  120.03436
_cell_angle_beta   119.94453
_cell_angle_gamma  90.01830
_cell_volume       365.58122
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.00000 0.00000 1.00000
  As1 As 0.25507 0.76742 0.01235 1.00000
  As2 As 0.25507 0.24272 0.48765 1.00000
  As3 As 0.74493 0.75728 0.51235 1.00000
  As4 As 0.74493 0.23258 0.98765 1.00000
  As5 As 0.25328 0.24386 0.00941 1.00000
  As6 As 0.73445 0.24386 0.49059 1.00000
  As7 As 0.26555 0.75614 0.50941 1.00000
  As8 As 0.74672 0.75614 0.99059 1.00000
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