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Zr2Nb13

Alexandria ALEX

Alex-ID: agm007802308 · Space group: P-1 (#2)

Basic Information

Formula
Zr2Nb13
Alex-ID
agm007802308
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.04
ų
Cell a
5.5430
Å
Cell b
7.5144
Å
Cell c
7.4841
Å
α angle
66.49
°
β angle
82.22
°
γ angle
82.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Nb13
Zr
2.00 · 13.3%
Nb
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-147.7756
eV
Raw total energy
-147.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

ZrNb17 Zr

Computed at

2024-10-15 14:58:53.619852

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: agm007802308).

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 agm007802308
data_agm007802308
_cell_length_a     5.54303
_cell_length_b     7.51439
_cell_length_c     7.48408
_cell_angle_alpha  66.49084
_cell_angle_beta   82.21706
_cell_angle_gamma  82.11899
_cell_volume       282.03552
_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
  Zr1 Zr 0.13287 0.80089 0.46658 1.00000
  Zr2 Zr 0.86713 0.19911 0.53342 1.00000
  Nb1 Nb 0.26486 0.60208 0.93123 1.00000
  Nb2 Nb 0.73514 0.39792 0.06877 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.64965 0.99797 0.32897 1.00000
  Nb5 Nb 0.35035 0.00203 0.67103 1.00000
  Nb6 Nb 0.92956 0.60379 0.25875 1.00000
  Nb7 Nb 0.07044 0.39621 0.74125 1.00000
  Nb8 Nb 0.60929 0.59544 0.60135 1.00000
  Nb9 Nb 0.39071 0.40456 0.39865 1.00000
  Nb10 Nb 0.47176 0.79860 0.12816 1.00000
  Nb11 Nb 0.52824 0.20140 0.87184 1.00000
  Nb12 Nb 0.20916 0.20857 0.18796 1.00000
  Nb13 Nb 0.79084 0.79143 0.81204 1.00000
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