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Nd8AlZn2

Alexandria ALEX

Alex-ID: agm003531508 · Space group: C2/m (#12)

Basic Information

Formula
Nd8AlZn2
Alex-ID
agm003531508
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.55
ų
Cell a
5.2072
Å
Cell b
7.4076
Å
Cell c
9.5015
Å
α angle
109.94
°
β angle
105.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AlZn2
Nd
8.00 · 72.7%
Al
1.00 · 9.1%
Zn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.1274
eV/atom
Corrected total energy
-45.8826
eV
Raw total energy
-45.8826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

NdAl Nd2Zn Nd

Computed at

2022-03-13 17:16:16.501109

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: agm003531508).

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 agm003531508
data_agm003531508
_cell_length_a     5.20718
_cell_length_b     7.40757
_cell_length_c     9.50152
_cell_angle_alpha  109.94496
_cell_angle_beta   105.90352
_cell_angle_gamma  90.00000
_cell_volume       329.55350
_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 0.40901 0.53596 0.81803 1.00000
  Nd2 Nd 0.67177 0.97655 0.34354 1.00000
  Nd3 Nd 0.80630 0.69433 0.61261 1.00000
  Nd4 Nd 0.97396 0.22720 0.94791 1.00000
  Nd5 Nd 0.19370 0.30567 0.38739 1.00000
  Nd6 Nd 0.32823 0.02345 0.65646 1.00000
  Nd7 Nd 0.59099 0.46404 0.18197 1.00000
  Nd8 Nd 0.02604 0.77280 0.05209 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.82137 0.30589 0.64273 1.00000
  Zn2 Zn 0.17863 0.69411 0.35727 1.00000
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