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CePu3(ZrAs3)2

Alexandria ALEX

Alex-ID: agm044477940 · Space group: C2/m (#12)

Basic Information

Formula
CePu3(ZrAs3)2
Alex-ID
agm044477940
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.39
ų
Cell a
7.0310
Å
Cell b
7.0310
Å
Cell c
7.0264
Å
α angle
80.38
°
β angle
80.38
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3(ZrAs3)2
Ce
1.00 · 8.3%
Pu
3.00 · 25.0%
Zr
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.1529
eV/atom
Corrected total energy
-107.7580
eV
Raw total energy
-107.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.1025
Total magnetisation
-16.4039
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

PuZrAs2 CePuAs2

Computed at

2024-08-05 09:10:39.761598

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: agm044477940).

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 agm044477940
data_agm044477940
_cell_length_a     7.03102
_cell_length_b     7.03102
_cell_length_c     7.02640
_cell_angle_alpha  80.37977
_cell_angle_beta   80.37977
_cell_angle_gamma  120.03578
_cell_volume       283.39370
_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
  Pu1 Pu 0.83708 0.16292 0.00000 1.00000
  Pu2 Pu 0.16292 0.83708 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.66786 0.33214 0.50000 1.00000
  Zr2 Zr 0.33214 0.66786 0.50000 1.00000
  As1 As 0.57458 0.91883 0.74235 1.00000
  As2 As 0.73423 0.73423 0.26217 1.00000
  As3 As 0.42542 0.08117 0.25765 1.00000
  As4 As 0.91883 0.57458 0.74235 1.00000
  As5 As 0.26577 0.26577 0.73783 1.00000
  As6 As 0.08117 0.42542 0.25765 1.00000
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