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La2Zr3Nb8

Alexandria ALEX

Alex-ID: agm017353747 · Space group: C2/m (#12)

Basic Information

Formula
La2Zr3Nb8
Alex-ID
agm017353747
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.17
ų
Cell a
7.4978
Å
Cell b
7.4978
Å
Cell c
9.0790
Å
α angle
61.52
°
β angle
61.52
°
γ angle
38.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zr3Nb8
La
2.00 · 15.4%
Zr
3.00 · 23.1%
Nb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
0.2295
eV/atom
Corrected total energy
-113.0737
eV
Raw total energy
-113.0737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
18.1426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_201_spg12

Decomposition

ZrNb17 La Zr

Computed at

2024-10-15 15:14:25.800957

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: agm017353747).

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 agm017353747
data_agm017353747
_cell_length_a     7.49778
_cell_length_b     7.49778
_cell_length_c     9.07904
_cell_angle_alpha  61.51755
_cell_angle_beta   61.51755
_cell_angle_gamma  38.14437
_cell_volume       272.16765
_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
  La1 La 0.37285 0.37285 0.54291 1.00000
  La2 La 0.62715 0.62715 0.45709 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.54393 0.54393 0.14626 1.00000
  Zr3 Zr 0.45607 0.45607 0.85374 1.00000
  Nb1 Nb 0.77664 0.77664 0.05588 1.00000
  Nb2 Nb 0.22336 0.22336 0.94412 1.00000
  Nb3 Nb 0.85904 0.85904 0.36497 1.00000
  Nb4 Nb 0.14096 0.14096 0.63503 1.00000
  Nb5 Nb 0.91923 0.91923 0.70476 1.00000
  Nb6 Nb 0.69230 0.69230 0.77672 1.00000
  Nb7 Nb 0.30770 0.30770 0.22328 1.00000
  Nb8 Nb 0.08077 0.08077 0.29524 1.00000
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