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La5Nd2AlZn2

Alexandria ALEX

Alex-ID: agm005142127 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5Nd2AlZn2
Alex-ID
agm005142127
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
636.67
ų
Cell a
3.9608
Å
Cell b
12.6783
Å
Cell c
12.6783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd2AlZn2
La
10.00 · 50.0%
Nd
4.00 · 20.0%
Al
2.00 · 10.0%
Zn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-84.1017
eV
Raw total energy
-84.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
25.4508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

La2NdZn3 La4Zn LaNd LaAl

Computed at

2022-07-14 13:08:21.059439

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: agm005142127).

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 agm005142127
data_agm005142127
_cell_length_a     3.96084
_cell_length_b     12.67832
_cell_length_c     12.67832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       636.66567
_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 0.50000 0.19667 0.05474 1.00000
  La2 La 0.50000 0.80333 0.94526 1.00000
  La3 La 0.50000 0.05474 0.80333 1.00000
  La4 La 0.50000 0.69667 0.44526 1.00000
  La5 La 0.50000 0.94526 0.19667 1.00000
  La6 La 0.50000 0.30333 0.55474 1.00000
  La7 La 0.50000 0.55474 0.69667 1.00000
  La8 La 0.50000 0.44526 0.30333 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.68066 0.18066 1.00000
  Nd2 Nd 0.00000 0.31934 0.81934 1.00000
  Nd3 Nd 0.00000 0.18066 0.31934 1.00000
  Nd4 Nd 0.00000 0.81934 0.68066 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.13095 0.63095 1.00000
  Zn2 Zn 0.00000 0.86905 0.36905 1.00000
  Zn3 Zn 0.00000 0.63095 0.86905 1.00000
  Zn4 Zn 0.00000 0.36905 0.13095 1.00000
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