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Nd12Zn2Ga5

Alexandria ALEX

Alex-ID: agm003370546 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Zn2Ga5
Alex-ID
agm003370546
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
555.97
ų
Cell a
7.6701
Å
Cell b
8.7873
Å
Cell c
9.1737
Å
α angle
88.20
°
β angle
90.00
°
γ angle
115.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Zn2Ga5
Nd
12.00 · 63.2%
Zn
2.00 · 10.5%
Ga
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-78.8214
eV
Raw total energy
-78.8214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3873
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

Nd5Ga3 Nd2Zn NdGa

Computed at

2022-02-08 15:18:27.933630

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: agm003370546).

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 agm003370546
data_agm003370546
_cell_length_a     7.67007
_cell_length_b     8.78733
_cell_length_c     9.17368
_cell_angle_alpha  88.19691
_cell_angle_beta   90.00000
_cell_angle_gamma  115.87616
_cell_volume       555.96956
_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 0.94910 0.89820 0.17928 1.00000
  Nd2 Nd 0.04717 0.64670 0.87284 1.00000
  Nd3 Nd 0.59952 0.64670 0.87284 1.00000
  Nd4 Nd 0.11448 0.71068 0.44695 1.00000
  Nd5 Nd 0.59619 0.71068 0.44695 1.00000
  Nd6 Nd 0.46886 0.93772 0.69927 1.00000
  Nd7 Nd 0.53114 0.06228 0.30073 1.00000
  Nd8 Nd 0.88552 0.28932 0.55305 1.00000
  Nd9 Nd 0.40381 0.28932 0.55305 1.00000
  Nd10 Nd 0.95283 0.35330 0.12716 1.00000
  Nd11 Nd 0.40048 0.35330 0.12716 1.00000
  Nd12 Nd 0.05090 0.10180 0.82072 1.00000
  Zn1 Zn 0.67364 1.00000 1.00000 1.00000
  Zn2 Zn 0.32636 0.00000 0.00000 1.00000
  Ga1 Ga 0.26172 0.52344 0.68222 1.00000
  Ga2 Ga 0.35498 0.70996 0.14058 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.64502 0.29004 0.85942 1.00000
  Ga5 Ga 0.73828 0.47656 0.31778 1.00000
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