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CsZrNb2

Alexandria ALEX

Alex-ID: agm002906512 · Space group: I-42d (#122)

Basic Information

Formula
CsZrNb2
Alex-ID
agm002906512
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
196.06
ų
Cell a
4.2950
Å
Cell b
4.2950
Å
Cell c
11.0538
Å
α angle
78.80
°
β angle
78.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZrNb2
Cs
2.00 · 25.0%
Nb
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6736
eV/atom
Formation energy
1.6694
eV/atom
Corrected total energy
-45.7331
eV
Raw total energy
-45.7331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.9691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrNb17 Cs Zr

Computed at

2016-11-04 12:55:45

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: agm002906512).

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 agm002906512
data_agm002906512
_cell_length_a     4.29498
_cell_length_b     4.29498
_cell_length_c     11.05376
_cell_angle_alpha  78.79751
_cell_angle_beta   78.79751
_cell_angle_gamma  90.00000
_cell_volume       196.05990
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.59337 0.12500 0.25000 1.00000
  Nb2 Nb 0.15663 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.40663 0.75000 1.00000
  Nb4 Nb 0.87500 0.84337 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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