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Ce2Pr2Zr3

Alexandria ALEX

Alex-ID: agm009083449 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr2Zr3
Alex-ID
agm009083449
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.88
ų
Cell a
3.3317
Å
Cell b
5.8034
Å
Cell c
10.5894
Å
α angle
83.83
°
β angle
90.01
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr2Zr3
Ce
2.00 · 28.6%
Pr
2.00 · 28.6%
Zr
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-46.1811
eV
Raw total energy
-46.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.9632
Total magnetisation
0.8326
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Ce Pr Zr

Computed at

2024-07-20 03:05:38.848250

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: agm009083449).

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 agm009083449
data_agm009083449
_cell_length_a     3.33169
_cell_length_b     5.80342
_cell_length_c     10.58944
_cell_angle_alpha  83.82897
_cell_angle_beta   90.01195
_cell_angle_gamma  106.69847
_cell_volume       194.87745
_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 0.42022 0.84110 0.26793 1.00000
  Ce2 Ce 0.57978 0.15890 0.73207 1.00000
  Pr1 Pr 0.85572 0.71140 0.59332 1.00000
  Pr2 Pr 0.14428 0.28860 0.40668 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.71141 0.42212 0.12039 1.00000
  Zr3 Zr 0.28859 0.57788 0.87961 1.00000
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