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Pr2Zr3Nb8

Alexandria ALEX

Alex-ID: agm017321774 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Zr3Nb8
Alex-ID
agm017321774
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.85
ų
Cell a
7.4522
Å
Cell b
7.4522
Å
Cell c
9.1656
Å
α angle
62.22
°
β angle
62.22
°
γ angle
38.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zr3Nb8
Pr
2.00 · 15.4%
Zr
3.00 · 23.1%
Nb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
0.2455
eV/atom
Corrected total energy
-112.5791
eV
Raw total energy
-112.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
18.2830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_201_spg12

Decomposition

ZrNb17 Pr Zr

Computed at

2024-10-23 01:12:05.078556

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: agm017321774).

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 agm017321774
data_agm017321774
_cell_length_a     7.45219
_cell_length_b     7.45219
_cell_length_c     9.16558
_cell_angle_alpha  62.22349
_cell_angle_beta   62.22349
_cell_angle_gamma  38.37553
_cell_volume       274.85210
_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 0.37125 0.37125 0.54622 1.00000
  Pr2 Pr 0.62875 0.62875 0.45378 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.54444 0.54444 0.14607 1.00000
  Zr3 Zr 0.45556 0.45556 0.85393 1.00000
  Nb1 Nb 0.77787 0.77787 0.05520 1.00000
  Nb2 Nb 0.22213 0.22213 0.94480 1.00000
  Nb3 Nb 0.86509 0.86509 0.35434 1.00000
  Nb4 Nb 0.13491 0.13491 0.64566 1.00000
  Nb5 Nb 0.91892 0.91892 0.71025 1.00000
  Nb6 Nb 0.69208 0.69208 0.77793 1.00000
  Nb7 Nb 0.30792 0.30792 0.22207 1.00000
  Nb8 Nb 0.08108 0.08108 0.28975 1.00000
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