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Nd6Ge3H

Alexandria ALEX

Alex-ID: agm003573296 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Nd6Ge3H
Alex-ID
agm003573296
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
533.36
ų
Cell a
6.4262
Å
Cell b
8.1883
Å
Cell c
10.1372
Å
α angle
90.00
°
β angle
90.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ge3H
Nd
12.00 · 60.0%
Ge
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-102.6045
eV
Raw total energy
-102.6044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1883
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Nd4Ge3 Nd NdH2

Computed at

2022-03-29 09:10:00.298222

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: agm003573296).

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 agm003573296
data_agm003573296
_cell_length_a     6.42618
_cell_length_b     8.18831
_cell_length_c     10.13718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.83328
_cell_angle_gamma  90.00000
_cell_volume       533.35793
_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 0.64625 0.16853 0.94160 1.00000
  Nd2 Nd 0.62969 0.18490 0.56029 1.00000
  Nd3 Nd 0.63807 0.45994 0.26734 1.00000
  Nd4 Nd 0.36193 0.54006 0.73266 1.00000
  Nd5 Nd 0.37031 0.81510 0.43971 1.00000
  Nd6 Nd 0.35375 0.83147 0.05840 1.00000
  Nd7 Nd 0.14625 0.33147 0.44160 1.00000
  Nd8 Nd 0.12969 0.31510 0.06030 1.00000
  Nd9 Nd 0.13807 0.04006 0.76734 1.00000
  Nd10 Nd 0.86193 0.95994 0.23266 1.00000
  Nd11 Nd 0.87031 0.68490 0.93971 1.00000
  Nd12 Nd 0.85375 0.66853 0.55840 1.00000
  Ge1 Ge 0.57688 0.88113 0.74713 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.42312 0.11887 0.25287 1.00000
  Ge4 Ge 0.07688 0.61887 0.24713 1.00000
  Ge5 Ge 0.00000 0.00000 0.50000 1.00000
  Ge6 Ge 0.92312 0.38113 0.75287 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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