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Nd4Zn2Cd

Alexandria ALEX

Alex-ID: agm005979063 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Zn2Cd
Alex-ID
agm005979063
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.87
ų
Cell a
5.2395
Å
Cell b
5.2395
Å
Cell c
8.8950
Å
α angle
72.87
°
β angle
72.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Zn2Cd
Nd
4.00 · 57.1%
Zn
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-23.7297
eV
Raw total energy
-23.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.5913
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Nd2Zn Nd2ZnCd

Computed at

2023-10-16 12:38:43

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: agm005979063).

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 agm005979063
data_agm005979063
_cell_length_a     5.23953
_cell_length_b     5.23953
_cell_length_c     8.89503
_cell_angle_alpha  72.87125
_cell_angle_beta   72.87125
_cell_angle_gamma  59.99997
_cell_volume       198.87198
_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 0.86840 0.86840 0.39479 1.00000
  Nd2 Nd 0.13160 0.13160 0.60521 1.00000
  Nd3 Nd 0.61593 0.61593 0.15223 1.00000
  Nd4 Nd 0.38407 0.38407 0.84777 1.00000
  Zn1 Zn 0.74474 0.74474 0.76579 1.00000
  Zn2 Zn 0.25526 0.25526 0.23421 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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