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SmNi2GeH8

Alexandria ALEX

Alex-ID: agm007453398 · Space group: C2/m (#12)

Basic Information

Formula
SmNi2GeH8
Alex-ID
agm007453398
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.08
ų
Cell a
4.4029
Å
Cell b
4.4029
Å
Cell c
7.1292
Å
α angle
62.26
°
β angle
62.26
°
γ angle
61.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNi2GeH8
Sm
1.00 · 8.3%
Ni
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-48.8112
eV
Raw total energy
-48.8112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_204_spg12

Decomposition

Sm(NiH3)2 SmNiGeH2 NiGe GeH8

Computed at

2024-08-14 09:18:00.988918

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: agm007453398).

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 agm007453398
data_agm007453398
_cell_length_a     4.40291
_cell_length_b     4.40291
_cell_length_c     7.12919
_cell_angle_alpha  62.25813
_cell_angle_beta   62.25813
_cell_angle_gamma  61.47104
_cell_volume       102.07538
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.33268 0.33268 0.18836 1.00000
  Ni2 Ni 0.66732 0.66732 0.81164 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90705 0.90705 0.73158 1.00000
  H2 H 0.58240 0.58240 0.08428 1.00000
  H3 H 0.09295 0.09295 0.26842 1.00000
  H4 H 0.41760 0.41760 0.91572 1.00000
  H5 H 0.07671 0.55045 0.35743 1.00000
  H6 H 0.92329 0.44955 0.64257 1.00000
  H7 H 0.55045 0.07671 0.35743 1.00000
  H8 H 0.44955 0.92329 0.64257 1.00000
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