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YZr2Nb5

Alexandria ALEX

Alex-ID: agm048674745 · Space group: P2/m (#10)

Basic Information

Formula
YZr2Nb5
Alex-ID
agm048674745
Elements
3
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
330.70
ų
Cell a
4.8506
Å
Cell b
6.1662
Å
Cell c
11.2667
Å
α angle
78.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2Nb5
Y
2.00 · 12.5%
Zr
4.00 · 25.0%
Nb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
0.1627
eV/atom
Corrected total energy
-145.2134
eV
Raw total energy
-145.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
21.9329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2232_spg2

Decomposition

ZrNb17 Y Zr

Computed at

2024-10-15 09:43:46.719010

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: agm048674745).

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 agm048674745
data_agm048674745
_cell_length_a     4.85059
_cell_length_b     6.16617
_cell_length_c     11.26672
_cell_angle_alpha  78.92211
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.70326
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.36295 0.87591 1.00000
  Zr2 Zr 0.50000 0.63705 0.12409 1.00000
  Zr3 Zr 0.50000 0.86117 0.36177 1.00000
  Zr4 Zr 0.50000 0.13883 0.63823 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.73060 0.75738 1.00000
  Nb4 Nb 0.00000 0.26940 0.24262 1.00000
  Nb5 Nb 0.00000 0.72858 0.26409 1.00000
  Nb6 Nb 0.00000 0.27142 0.73591 1.00000
  Nb7 Nb 0.50000 0.62489 0.62673 1.00000
  Nb8 Nb 0.50000 0.37511 0.37327 1.00000
  Nb9 Nb 0.50000 0.16228 0.14376 1.00000
  Nb10 Nb 0.50000 0.83772 0.85624 1.00000
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