Navigation

HEAS Data Platform · Materials Science Database

Nd2MgZn6

Alexandria ALEX

Alex-ID: agm005666173 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd2MgZn6
Alex-ID
agm005666173
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
181.46
ų
Cell a
6.0030
Å
Cell b
5.9076
Å
Cell c
5.9076
Å
α angle
60.01
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MgZn6
Nd
2.00 · 22.2%
Mg
1.00 · 11.1%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.2678
eV/atom
Corrected total energy
-21.2190
eV
Raw total energy
-21.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.8192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

NdMgZn2 NdZn4

Computed at

2023-07-12 21:26:16.134406

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: agm005666173).

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 agm005666173
data_agm005666173
_cell_length_a     6.00298
_cell_length_b     5.90755
_cell_length_c     5.90755
_cell_angle_alpha  60.01407
_cell_angle_beta   90.01156
_cell_angle_gamma  90.01156
_cell_volume       181.45725
_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 0.84954 0.66666 0.66666 1.00000
  Nd2 Nd 0.15046 0.33334 0.33334 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.34615 0.36006 0.82000 1.00000
  Zn2 Zn 0.34613 0.82013 0.82013 1.00000
  Zn3 Zn 0.34615 0.82000 0.36006 1.00000
  Zn4 Zn 0.65385 0.63994 0.18000 1.00000
  Zn5 Zn 0.65387 0.17987 0.17987 1.00000
  Zn6 Zn 0.65385 0.18000 0.63994 1.00000
Get direct link