Navigation

HEAS Data Platform · Materials Science Database

LaNd3Zn

Alexandria ALEX

Alex-ID: agm005870565 · Space group: C2/m (#12)

Basic Information

Formula
LaNd3Zn
Alex-ID
agm005870565
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.60
ų
Cell a
3.7697
Å
Cell b
6.5993
Å
Cell c
13.3500
Å
α angle
93.51
°
β angle
89.98
°
γ angle
73.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Zn
La
2.00 · 20.0%
Nd
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.1061
eV/atom
Corrected total energy
-42.1061
eV
Raw total energy
-42.1061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
11.3757
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC3_7008_spg12

Decomposition

La2NdZn3 Nd2Zn La3Nd5

Computed at

2023-07-06 08:09:12.055469

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: agm005870565).

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 agm005870565
data_agm005870565
_cell_length_a     3.76972
_cell_length_b     6.59932
_cell_length_c     13.34999
_cell_angle_alpha  93.50576
_cell_angle_beta   89.97663
_cell_angle_gamma  73.38818
_cell_volume       317.60300
_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 0.20613 0.58701 0.72413 1.00000
  La2 La 0.79387 0.41299 0.27587 1.00000
  Nd1 Nd 0.13277 0.73486 0.46506 1.00000
  Nd2 Nd 0.36281 0.27558 0.04677 1.00000
  Nd3 Nd 0.06257 0.87517 0.18556 1.00000
  Nd4 Nd 0.86723 0.26514 0.53494 1.00000
  Nd5 Nd 0.93743 0.12483 0.81444 1.00000
  Nd6 Nd 0.63719 0.72442 0.95323 1.00000
  Zn1 Zn 0.52612 0.94693 0.63950 1.00000
  Zn2 Zn 0.47388 0.05307 0.36050 1.00000
Get direct link