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PrZr2Nb5

Alexandria ALEX

Alex-ID: agm017205451 · Space group: P2/m (#10)

Basic Information

Formula
PrZr2Nb5
Alex-ID
agm017205451
Elements
3
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
333.50
ų
Cell a
4.8755
Å
Cell b
6.1565
Å
Cell c
11.3299
Å
α angle
78.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZr2Nb5
Pr
2.00 · 12.5%
Zr
4.00 · 25.0%
Nb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.2156
eV/atom
Corrected total energy
-141.0078
eV
Raw total energy
-141.0078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
21.7075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1106_spg10

Decomposition

ZrNb17 Pr Zr

Computed at

2024-10-15 09:40:07.300847

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: agm017205451).

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 agm017205451
data_agm017205451
_cell_length_a     4.87546
_cell_length_b     6.15650
_cell_length_c     11.32988
_cell_angle_alpha  78.71312
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.49833
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.36763 0.87552 1.00000
  Zr2 Zr 0.50000 0.63237 0.12448 1.00000
  Zr3 Zr 0.50000 0.85805 0.36350 1.00000
  Zr4 Zr 0.50000 0.14195 0.63650 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 0.73034 0.75417 1.00000
  Nb4 Nb 0.00000 0.26966 0.24583 1.00000
  Nb5 Nb 0.00000 0.73000 0.25793 1.00000
  Nb6 Nb 0.00000 0.27000 0.74207 1.00000
  Nb7 Nb 0.50000 0.62211 0.62658 1.00000
  Nb8 Nb 0.50000 0.37789 0.37342 1.00000
  Nb9 Nb 0.50000 0.15740 0.14612 1.00000
  Nb10 Nb 0.50000 0.84260 0.85388 1.00000
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