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Ce(Zr4Pa)2

Alexandria ALEX

Alex-ID: agm006027697 · Space group: C2/m (#12)

Basic Information

Formula
Ce(Zr4Pa)2
Alex-ID
agm006027697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.85
ų
Cell a
3.1519
Å
Cell b
8.7302
Å
Cell c
10.8182
Å
α angle
68.66
°
β angle
81.62
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Zr4Pa)2
Ce
1.00 · 9.1%
Zr
8.00 · 72.7%
Pa
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.1687
eV/atom
Corrected total energy
-91.4605
eV
Raw total energy
-91.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.0516
Total magnetisation
0.7780
μB

Additional Information

Prototype ID

AB2C8_1906_spg23

Decomposition

Ce Zr Pa

Computed at

2023-10-02 05:17:31

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: agm006027697).

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 agm006027697
data_agm006027697
_cell_length_a     3.15192
_cell_length_b     8.73015
_cell_length_c     10.81817
_cell_angle_alpha  68.66231
_cell_angle_beta   81.61887
_cell_angle_gamma  90.02171
_cell_volume       273.85316
_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 0.00012 0.00040 0.96965 1.00000
  Zr1 Zr 0.93328 0.57203 0.10285 1.00000
  Zr2 Zr 0.18261 0.02453 0.60396 1.00000
  Zr3 Zr 0.31297 0.64608 0.34193 1.00000
  Zr4 Zr 0.43764 0.24788 0.09385 1.00000
  Zr5 Zr 0.68578 0.35404 0.59775 1.00000
  Zr6 Zr 0.81629 0.97587 0.33523 1.00000
  Zr7 Zr 0.06557 0.42872 0.83658 1.00000
  Zr8 Zr 0.56157 0.75286 0.84553 1.00000
  Pa1 Pa 0.30751 0.29881 0.35267 1.00000
  Pa2 Pa 0.69133 0.70163 0.58668 1.00000
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