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Nd3Zn6Ga5

Alexandria ALEX

Alex-ID: agm005708889 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Nd3Zn6Ga5
Alex-ID
agm005708889
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
543.05
ų
Cell a
4.3343
Å
Cell b
9.7522
Å
Cell c
12.8476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn6Ga5
Nd
6.00 · 21.4%
Zn
12.00 · 42.9%
Ga
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.4500
eV/atom
Corrected total energy
-86.8652
eV
Raw total energy
-86.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
10.8693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

NdZn3Ga Nd(ZnGa)2 NdGa2

Computed at

2023-06-30 15:02:33.061650

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: agm005708889).

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 agm005708889
data_agm005708889
_cell_length_a     4.33426
_cell_length_b     9.75215
_cell_length_c     12.84761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.04736
_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 0.00000 0.24747 0.68645 1.00000
  Nd2 Nd 0.50000 0.75253 0.18645 1.00000
  Nd3 Nd 0.50000 0.75253 0.81355 1.00000
  Nd4 Nd 0.00000 0.25020 0.00000 1.00000
  Nd5 Nd 0.50000 0.74980 0.50000 1.00000
  Nd6 Nd 0.00000 0.24747 0.31355 1.00000
  Zn1 Zn 0.00000 0.98224 0.85064 1.00000
  Zn2 Zn 0.50000 0.01776 0.64936 1.00000
  Zn3 Zn 0.50000 0.38586 0.83553 1.00000
  Zn4 Zn 0.50000 0.53735 0.00000 1.00000
  Zn5 Zn 0.00000 0.46265 0.50000 1.00000
  Zn6 Zn 0.00000 0.61414 0.66447 1.00000
  Zn7 Zn 0.00000 0.61414 0.33553 1.00000
  Zn8 Zn 0.50000 0.96611 0.00000 1.00000
  Zn9 Zn 0.00000 0.98224 0.14936 1.00000
  Zn10 Zn 0.50000 0.38586 0.16447 1.00000
  Zn11 Zn 0.00000 0.03389 0.50000 1.00000
  Zn12 Zn 0.50000 0.01776 0.35064 1.00000
  Ga1 Ga 0.00000 0.52562 0.86192 1.00000
  Ga2 Ga 0.00000 0.87425 0.65923 1.00000
  Ga3 Ga 0.00000 0.77128 0.00000 1.00000
  Ga4 Ga 0.50000 0.47438 0.63808 1.00000
  Ga5 Ga 0.50000 0.22872 0.50000 1.00000
  Ga6 Ga 0.00000 0.52562 0.13808 1.00000
  Ga7 Ga 0.50000 0.47438 0.36192 1.00000
  Ga8 Ga 0.00000 0.87425 0.34077 1.00000
  Ga9 Ga 0.50000 0.12575 0.84077 1.00000
  Ga10 Ga 0.50000 0.12575 0.15923 1.00000
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