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CeZr5Nb12

Alexandria ALEX

Alex-ID: agm067697239 · Space group: P-1 (#2)

Basic Information

Formula
CeZr5Nb12
Alex-ID
agm067697239
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
357.34
ų
Cell a
5.6818
Å
Cell b
7.7354
Å
Cell c
8.6964
Å
α angle
102.98
°
β angle
100.90
°
γ angle
99.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr5Nb12
Ce
1.00 · 5.6%
Zr
5.00 · 27.8%
Nb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
0.0602
eV/atom
Corrected total energy
-168.4279
eV
Raw total energy
-168.4279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
24.3979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_101_spg12

Decomposition

ZrNb17 Ce Zr

Computed at

2024-10-15 10:01:14.023105

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: agm067697239).

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 agm067697239
data_agm067697239
_cell_length_a     5.68180
_cell_length_b     7.73544
_cell_length_c     8.69637
_cell_angle_alpha  102.97541
_cell_angle_beta   100.90103
_cell_angle_gamma  99.28538
_cell_volume       357.34299
_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 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.67095 0.16705 0.83277 1.00000
  Zr3 Zr 0.32905 0.83295 0.16723 1.00000
  Zr4 Zr 0.16767 0.16904 0.33242 1.00000
  Zr5 Zr 0.83233 0.83096 0.66758 1.00000
  Nb1 Nb 0.99856 0.48884 0.16268 1.00000
  Nb2 Nb 0.00144 0.51116 0.83732 1.00000
  Nb3 Nb 0.49288 0.51000 0.33861 1.00000
  Nb4 Nb 0.50712 0.49000 0.66139 1.00000
  Nb5 Nb 0.15814 0.17033 0.66793 1.00000
  Nb6 Nb 0.17083 0.15346 0.99439 1.00000
  Nb7 Nb 0.82917 0.84654 0.00561 1.00000
  Nb8 Nb 0.84186 0.82967 0.33207 1.00000
  Nb9 Nb 0.32559 0.84714 0.50752 1.00000
  Nb10 Nb 0.65975 0.17429 0.17472 1.00000
  Nb11 Nb 0.34025 0.82571 0.82528 1.00000
  Nb12 Nb 0.67441 0.15286 0.49248 1.00000
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