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Ce3ZrNb5

Alexandria ALEX

Alex-ID: agm072743979 · Space group: Cm (#8)

Basic Information

Formula
Ce3ZrNb5
Alex-ID
agm072743979
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.16
ų
Cell a
5.0098
Å
Cell b
5.7256
Å
Cell c
7.7461
Å
α angle
79.73
°
β angle
71.18
°
γ angle
64.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ZrNb5
Ce
3.00 · 33.3%
Zr
1.00 · 11.1%
Nb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-75.1186
eV
Raw total energy
-75.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_927_spg8

Decomposition

ZrNb17 Ce Zr

Computed at

2024-09-25 02:44:36.091941

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: agm072743979).

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 agm072743979
data_agm072743979
_cell_length_a     5.00978
_cell_length_b     5.72559
_cell_length_c     7.74613
_cell_angle_alpha  79.73229
_cell_angle_beta   71.17906
_cell_angle_gamma  64.20342
_cell_volume       189.16409
_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 0.78683 0.63814 0.62058 1.00000
  Ce2 Ce 0.11831 0.29680 0.30017 1.00000
  Ce3 Ce 0.24210 0.52205 0.82626 1.00000
  Zr1 Zr 0.89942 0.87199 0.16255 1.00000
  Nb1 Nb 0.65549 0.44982 0.07216 1.00000
  Nb2 Nb 0.57038 0.18366 0.50759 1.00000
  Nb3 Nb 0.01362 0.07330 0.73292 1.00000
  Nb4 Nb 0.34689 0.75460 0.38453 1.00000
  Nb5 Nb 0.45872 0.96826 0.94835 1.00000
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