Navigation

HEAS Data Platform · Materials Science Database

Nd3Zn5As

Alexandria ALEX

Alex-ID: agm072373686 · Space group: R32 (#155)

Basic Information

Formula
Nd3Zn5As
Alex-ID
agm072373686
Elements
3
Sites
9
Space group
R32 (#155)
Crystal system
trigonal
Volume
197.57
ų
Cell a
5.8773
Å
Cell b
5.8773
Å
Cell c
5.8794
Å
α angle
81.93
°
β angle
81.93
°
γ angle
81.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn5As
Nd
3.00 · 33.3%
Zn
5.00 · 55.6%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.5415
eV/atom
Corrected total energy
-30.2317
eV
Raw total energy
-30.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.6189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1181_spg1

Decomposition

NdZn3 NdZn2 NdAs

Computed at

2024-09-25 00:05:45.150430

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: agm072373686).

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 agm072373686
data_agm072373686
_cell_length_a     5.87727
_cell_length_b     5.87727
_cell_length_c     5.87935
_cell_angle_alpha  81.92970
_cell_angle_beta   81.92970
_cell_angle_gamma  81.93418
_cell_volume       197.57168
_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
  Nd1 Nd 0.83193 0.82181 0.34619 1.00000
  Nd2 Nd 0.17819 0.16807 0.65381 1.00000
  Nd3 Nd 0.52445 0.47555 0.00000 1.00000
  Zn1 Zn 0.33363 0.66637 0.50000 1.00000
  Zn2 Zn 0.31747 0.96106 0.13931 1.00000
  Zn3 Zn 0.67818 0.97722 0.84451 1.00000
  Zn4 Zn 0.03894 0.68253 0.86069 1.00000
  Zn5 Zn 0.02278 0.32182 0.15549 1.00000
  As1 As 0.67817 0.32183 0.50000 1.00000
Get direct link