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Nd2NiGeH

Alexandria ALEX

Alex-ID: agm005000604 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Nd2NiGeH
Alex-ID
agm005000604
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.50
ų
Cell a
4.1070
Å
Cell b
6.1692
Å
Cell c
8.1763
Å
α angle
107.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NiGeH
Nd
4.00 · 40.0%
Ni
2.00 · 20.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.6365
eV/atom
Corrected total energy
-52.7368
eV
Raw total energy
-52.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Nd3Ni4 Nd11(Ni2Ge3)2 NdH2 NdNiGe

Computed at

2022-07-04 08:18:54.372409

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: agm005000604).

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 agm005000604
data_agm005000604
_cell_length_a     4.10701
_cell_length_b     6.16915
_cell_length_c     8.17632
_cell_angle_alpha  107.56315
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.50484
_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 0.75000 0.77697 0.59066 1.00000
  Nd2 Nd 0.75000 0.75554 0.03405 1.00000
  Nd3 Nd 0.25000 0.22303 0.40934 1.00000
  Nd4 Nd 0.25000 0.24446 0.96595 1.00000
  Ni1 Ni 0.25000 0.56001 0.76122 1.00000
  Ni2 Ni 0.75000 0.43999 0.23878 1.00000
  Ge1 Ge 0.25000 0.67661 0.29560 1.00000
  Ge2 Ge 0.75000 0.32339 0.70440 1.00000
  H1 H 0.25000 0.83304 0.82916 1.00000
  H2 H 0.75000 0.16696 0.17084 1.00000
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