Navigation

HEAS Data Platform · Materials Science Database

Nd3Er4Zn

Alexandria ALEX

Alex-ID: agm005991879 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd3Er4Zn
Alex-ID
agm005991879
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
241.53
ų
Cell a
3.5742
Å
Cell b
3.5742
Å
Cell c
18.9073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er4Zn
Zn
1.00 · 12.5%
Nd
3.00 · 37.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-34.4150
eV
Raw total energy
-34.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

NdEr2 Er2Zn Nd

Computed at

2023-10-09 05:20:41.319926

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: agm005991879).

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 agm005991879
data_agm005991879
_cell_length_a     3.57415
_cell_length_b     3.57415
_cell_length_c     18.90730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.53243
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.22972 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.77028 1.00000
  Er1 Er 0.00000 0.00000 0.90762 1.00000
  Er2 Er 0.00000 0.00000 0.09238 1.00000
  Er3 Er 0.00000 0.00000 0.36479 1.00000
  Er4 Er 0.00000 0.00000 0.63521 1.00000
Get direct link