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Ce(Zr3Cr4)2

Alexandria ALEX

Alex-ID: agm066336643 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Zr3Cr4)2
Alex-ID
agm066336643
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
267.14
ų
Cell a
11.3219
Å
Cell b
11.3219
Å
Cell c
11.3219
Å
α angle
27.18
°
β angle
27.18
°
γ angle
27.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Zr3Cr4)2
Ce
1.00 · 6.7%
Zr
6.00 · 40.0%
Cr
8.00 · 53.3%

Energy & Stability

Energy above hull
0.4796
eV/atom
Formation energy
0.4407
eV/atom
Corrected total energy
-127.5998
eV
Raw total energy
-127.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
21.9047
Total magnetisation
3.6910
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

ZrCr2 Ce Zr

Computed at

2024-10-15 10:43:58.549702

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: agm066336643).

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 agm066336643
data_agm066336643
_cell_length_a     11.32193
_cell_length_b     11.32193
_cell_length_c     11.32193
_cell_angle_alpha  27.17881
_cell_angle_beta   27.17881
_cell_angle_gamma  27.17881
_cell_volume       267.14445
_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
  Zr1 Zr 0.26677 0.57962 0.92373 1.00000
  Zr2 Zr 0.42038 0.07627 0.73323 1.00000
  Zr3 Zr 0.07627 0.73323 0.42038 1.00000
  Zr4 Zr 0.92373 0.26677 0.57962 1.00000
  Zr5 Zr 0.57962 0.92373 0.26677 1.00000
  Zr6 Zr 0.73323 0.42038 0.07627 1.00000
  Cr1 Cr 0.14527 0.47580 0.81221 1.00000
  Cr2 Cr 0.52420 0.18779 0.85473 1.00000
  Cr3 Cr 0.18779 0.85473 0.52420 1.00000
  Cr4 Cr 0.33335 0.33335 0.33335 1.00000
  Cr5 Cr 0.66665 0.66665 0.66665 1.00000
  Cr6 Cr 0.81221 0.14527 0.47580 1.00000
  Cr7 Cr 0.47580 0.81221 0.14527 1.00000
  Cr8 Cr 0.85473 0.52420 0.18779 1.00000
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