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La4Nd2Zn

Alexandria ALEX

Alex-ID: agm019080422 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Nd2Zn
Alex-ID
agm019080422
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.65
ų
Cell a
3.7493
Å
Cell b
3.7493
Å
Cell c
16.9701
Å
α angle
83.69
°
β angle
96.31
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd2Zn
La
4.00 · 57.1%
Nd
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-31.0777
eV
Raw total energy
-31.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
10.5001
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

La2NdZn3 LaNd La4Zn

Computed at

2025-06-30 06:58:20

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: agm019080422).

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 agm019080422
data_agm019080422
_cell_length_a     3.74931
_cell_length_b     3.74931
_cell_length_c     16.97007
_cell_angle_alpha  83.68676
_cell_angle_beta   96.31324
_cell_angle_gamma  89.99328
_cell_volume       235.65147
_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 0.94442 0.05558 0.88917 1.00000
  La2 La 0.05558 0.94442 0.11083 1.00000
  La3 La 0.63489 0.36511 0.26964 1.00000
  La4 La 0.36511 0.63489 0.73036 1.00000
  Nd1 Nd 0.78829 0.21171 0.57647 1.00000
  Nd2 Nd 0.21171 0.78829 0.42353 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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