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Nd6Al2ZnCd3

Alexandria ALEX

Alex-ID: agm050819946 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Al2ZnCd3
Alex-ID
agm050819946
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.25
ų
Cell a
8.3485
Å
Cell b
8.3485
Å
Cell c
9.4200
Å
α angle
57.85
°
β angle
122.15
°
γ angle
143.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Al2ZnCd3
Nd
6.00 · 50.0%
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
Cd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-44.1111
eV
Raw total energy
-44.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
9.9257
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Nd2ZnCd NdAl NdCd

Computed at

2025-01-17 15:45:55

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: agm050819946).

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 agm050819946
data_agm050819946
_cell_length_a     8.34853
_cell_length_b     8.34853
_cell_length_c     9.41997
_cell_angle_alpha  57.84965
_cell_angle_beta   122.15035
_cell_angle_gamma  143.25218
_cell_volume       325.24781
_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 0.42333 0.57667 0.76928 1.00000
  Nd2 Nd 0.24441 0.75559 0.23697 1.00000
  Nd3 Nd 0.57667 0.42333 0.23072 1.00000
  Nd4 Nd 0.08682 0.91318 0.76462 1.00000
  Nd5 Nd 0.75559 0.24441 0.76303 1.00000
  Nd6 Nd 0.91318 0.08682 0.23538 1.00000
  Al1 Al 0.33197 0.66803 0.00008 1.00000
  Al2 Al 0.66803 0.33197 0.99992 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.16631 0.83369 0.49944 1.00000
  Cd2 Cd 0.83369 0.16631 0.50056 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
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