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Nd5Ga2H

Alexandria ALEX

Alex-ID: agm003470366 · Space group: I4mm (#107)

Basic Information

Formula
Nd5Ga2H
Alex-ID
agm003470366
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
216.56
ų
Cell a
7.0226
Å
Cell b
7.0227
Å
Cell c
6.6251
Å
α angle
121.96
°
β angle
121.96
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ga2H
Nd
5.00 · 62.5%
Ga
2.00 · 25.0%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-34.7708
eV
Raw total energy
-34.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.7761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

Nd5Ga3 Nd NdH2

Computed at

2022-03-23 22:04:57.138130

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: agm003470366).

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 agm003470366
data_agm003470366
_cell_length_a     7.02260
_cell_length_b     7.02266
_cell_length_c     6.62514
_cell_angle_alpha  121.96081
_cell_angle_beta   121.96093
_cell_angle_gamma  90.02794
_cell_volume       216.56468
_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 0.74906 0.25020 0.99934 1.00000
  Nd2 Nd 0.25057 0.25057 0.99993 1.00000
  Nd3 Nd 0.74924 0.74924 0.99957 1.00000
  Nd4 Nd 0.25019 0.74905 0.99933 1.00000
  Nd5 Nd 0.75480 0.75481 0.50915 1.00000
  Ga1 Ga 0.25201 0.75181 0.50395 1.00000
  Ga2 Ga 0.75181 0.25201 0.50395 1.00000
  H1 H 0.01933 0.01933 0.03878 1.00000
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