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La3Nd9Zr2

Alexandria ALEX

Alex-ID: agm011986012 · Space group: Cm (#8)

Basic Information

Formula
La3Nd9Zr2
Alex-ID
agm011986012
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
468.19
ų
Cell a
9.5777
Å
Cell b
9.5777
Å
Cell c
11.4254
Å
α angle
61.45
°
β angle
61.45
°
γ angle
30.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd9Zr2
La
3.00 · 21.4%
Nd
9.00 · 64.3%
Zr
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0874
eV/atom
Corrected total energy
-73.6064
eV
Raw total energy
-73.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
21.2146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_184_spg44

Decomposition

La3Nd5 Nd Zr

Computed at

2024-07-14 17:25:30.964238

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: agm011986012).

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 agm011986012
data_agm011986012
_cell_length_a     9.57766
_cell_length_b     9.57766
_cell_length_c     11.42540
_cell_angle_alpha  61.44861
_cell_angle_beta   61.44861
_cell_angle_gamma  30.96021
_cell_volume       468.19373
_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 0.89903 0.89903 0.06752 1.00000
  La2 La 0.25518 0.25518 0.28420 1.00000
  La3 La 0.74564 0.74564 0.78621 1.00000
  Nd1 Nd 0.03302 0.03302 0.35206 1.00000
  Nd2 Nd 0.16967 0.16967 0.65951 1.00000
  Nd3 Nd 0.82962 0.82962 0.41355 1.00000
  Nd4 Nd 0.09994 0.09994 0.00458 1.00000
  Nd5 Nd 0.96670 0.96670 0.71832 1.00000
  Nd6 Nd 0.39413 0.39413 0.55995 1.00000
  Nd7 Nd 0.60629 0.60629 0.51068 1.00000
  Nd8 Nd 0.32677 0.32677 0.92503 1.00000
  Nd9 Nd 0.67330 0.67330 0.14693 1.00000
  Zr1 Zr 0.53276 0.53276 0.87293 1.00000
  Zr2 Zr 0.46806 0.46806 0.19854 1.00000
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