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Nd10(GeAs)3

Alexandria ALEX

Alex-ID: agm005668038 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Nd10(GeAs)3
Alex-ID
agm005668038
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
443.83
ų
Cell a
6.4849
Å
Cell b
8.8898
Å
Cell c
8.8898
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10(GeAs)3
Nd
10.00 · 62.5%
Ge
3.00 · 18.8%
As
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.8944
eV/atom
Corrected total energy
-89.8344
eV
Raw total energy
-89.8344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Nd4Ge3 Nd NdAs

Computed at

2023-06-19 14:38:22.521556

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: agm005668038).

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 agm005668038
data_agm005668038
_cell_length_a     6.48493
_cell_length_b     8.88980
_cell_length_c     8.88980
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.83320
_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 0.24860 0.66667 0.33333 1.00000
  Nd2 Nd 0.24860 0.33333 0.66667 1.00000
  Nd3 Nd 0.75140 0.33333 0.66667 1.00000
  Nd4 Nd 0.75140 0.66667 0.33333 1.00000
  Nd5 Nd 0.50000 0.00000 0.75029 1.00000
  Nd6 Nd 0.50000 0.75029 0.00000 1.00000
  Nd7 Nd 0.50000 0.24971 0.24971 1.00000
  Nd8 Nd 0.00000 1.00000 0.24880 1.00000
  Nd9 Nd 0.00000 0.24880 1.00000 1.00000
  Nd10 Nd 0.00000 0.75120 0.75120 1.00000
  Ge1 Ge 0.50000 0.00000 0.38770 1.00000
  Ge2 Ge 0.50000 0.38770 0.00000 1.00000
  Ge3 Ge 0.50000 0.61230 0.61230 1.00000
  As1 As 0.00000 0.00000 0.61576 1.00000
  As2 As 0.00000 0.61576 0.00000 1.00000
  As3 As 0.00000 0.38424 0.38424 1.00000
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