Navigation

HEAS Data Platform · Materials Science Database

NdEr3Zn4

Alexandria ALEX

Alex-ID: agm017478040 · Space group: R-3m (#166)

Basic Information

Formula
NdEr3Zn4
Alex-ID
agm017478040
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.87
ų
Cell a
8.7546
Å
Cell b
8.7546
Å
Cell c
8.7546
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3Zn4
Nd
1.00 · 12.5%
Er
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3214
eV/atom
Corrected total energy
-26.1448
eV
Raw total energy
-26.1448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6314
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Nd5ErZn6 ErZn

Computed at

2024-12-04 18:19:37

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: agm017478040).

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 agm017478040
data_agm017478040
_cell_length_a     8.75459
_cell_length_b     8.75459
_cell_length_c     8.75459
_cell_angle_alpha  33.58309
_cell_angle_beta   33.58309
_cell_angle_gamma  33.58309
_cell_volume       182.87209
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.75191 0.75191 0.75191 1.00000
  Er2 Er 0.24809 0.24809 0.24809 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.12638 0.12638 0.12638 1.00000
  Zn2 Zn 0.62288 0.62288 0.62288 1.00000
  Zn3 Zn 0.87362 0.87362 0.87362 1.00000
  Zn4 Zn 0.37712 0.37712 0.37712 1.00000
Get direct link