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La2Nd2Zn

Alexandria ALEX

Alex-ID: agm034696627 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Nd2Zn
Alex-ID
agm034696627
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.51
ų
Cell a
11.8347
Å
Cell b
11.8347
Å
Cell c
11.8347
Å
α angle
161.92
°
β angle
161.92
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Zn
La
2.00 · 40.0%
Nd
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-21.2311
eV
Raw total energy
-21.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.7146
Total magnetisation
0.0121
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

La2NdZn3 La3Nd5 LaNd

Computed at

2025-01-22 05:16:47

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: agm034696627).

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 agm034696627
data_agm034696627
_cell_length_a     11.83467
_cell_length_b     11.83467
_cell_length_c     11.83467
_cell_angle_alpha  161.92470
_cell_angle_beta   161.92470
_cell_angle_gamma  25.67064
_cell_volume       159.51432
_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 0.80698 0.80698 0.00000 1.00000
  La2 La 0.19302 0.19302 0.00000 1.00000
  Nd1 Nd 0.57791 0.57791 0.00000 1.00000
  Nd2 Nd 0.42209 0.42209 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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