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La2Nd4Zn

Alexandria ALEX

Alex-ID: agm016509172 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Nd4Zn
Alex-ID
agm016509172
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.17
ų
Cell a
16.9228
Å
Cell b
16.9228
Å
Cell c
16.9228
Å
α angle
167.33
°
β angle
167.33
°
γ angle
17.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd4Zn
La
2.00 · 28.6%
Nd
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.0758
eV/atom
Corrected total energy
-30.7534
eV
Raw total energy
-30.7534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
8.8374
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

La2NdZn3 Nd2Zn La3Nd5

Computed at

2025-04-22 22:24:40

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: agm016509172).

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 agm016509172
data_agm016509172
_cell_length_a     16.92284
_cell_length_b     16.92284
_cell_length_c     16.92284
_cell_angle_alpha  167.32894
_cell_angle_beta   167.32894
_cell_angle_gamma  17.95649
_cell_volume       233.17151
_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 0.55579 0.55579 0.00000 1.00000
  La2 La 0.44421 0.44421 0.00000 1.00000
  Nd1 Nd 0.71155 0.71155 0.00000 1.00000
  Nd2 Nd 0.28845 0.28845 0.00000 1.00000
  Nd3 Nd 0.86438 0.86438 0.00000 1.00000
  Nd4 Nd 0.13562 0.13562 1.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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