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Nd5Ge3H

Alexandria ALEX

Alex-ID: agm006408751 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd5Ge3H
Alex-ID
agm006408751
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
447.53
ų
Cell a
8.8835
Å
Cell b
8.8835
Å
Cell c
6.5482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ge3H
Nd
10.00 · 55.6%
Ge
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.7417
eV/atom
Corrected total energy
-95.2587
eV
Raw total energy
-95.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4401
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_148_spg193

Decomposition

Nd4Ge3 Nd NdH2

Computed at

2024-05-04 04:45:54.150146

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: agm006408751).

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 agm006408751
data_agm006408751
_cell_length_a     8.88346
_cell_length_b     8.88346
_cell_length_c     6.54821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       447.52510
_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 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.50000 1.00000
  Nd3 Nd 0.66667 0.33333 0.00000 1.00000
  Nd4 Nd 0.33333 0.66667 0.50000 1.00000
  Nd5 Nd 0.24946 0.00000 0.25000 1.00000
  Nd6 Nd 0.00000 0.24946 0.25000 1.00000
  Nd7 Nd 0.75054 0.75054 0.25000 1.00000
  Nd8 Nd 0.75054 0.00000 0.75000 1.00000
  Nd9 Nd 0.00000 0.75054 0.75000 1.00000
  Nd10 Nd 0.24946 0.24946 0.75000 1.00000
  Ge1 Ge 0.61222 0.00000 0.25000 1.00000
  Ge2 Ge 0.00000 0.61222 0.25000 1.00000
  Ge3 Ge 0.38778 0.38778 0.25000 1.00000
  Ge4 Ge 0.38778 0.00000 0.75000 1.00000
  Ge5 Ge 0.00000 0.38778 0.75000 1.00000
  Ge6 Ge 0.61222 0.61222 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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