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Sm2NiGeO6

Alexandria ALEX

Alex-ID: agm005507008 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2NiGeO6
Alex-ID
agm005507008
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.00
ų
Cell a
5.4579
Å
Cell b
5.4579
Å
Cell c
5.4966
Å
α angle
60.47
°
β angle
60.47
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NiGeO6
Sm
2.00 · 20.0%
Ni
1.00 · 10.0%
Ge
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-2.7794
eV/atom
Corrected total energy
-77.3915
eV
Raw total energy
-71.0138
eV

Electronic Structure

Indirect band gap
3.4761
eV
Direct band gap
3.4908
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Sm2GeO5 NiO

Computed at

2023-03-20 12:11:14.569210

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: agm005507008).

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 agm005507008
data_agm005507008
_cell_length_a     5.45792
_cell_length_b     5.45792
_cell_length_c     5.49658
_cell_angle_alpha  60.46812
_cell_angle_beta   60.46812
_cell_angle_gamma  59.34535
_cell_volume       115.99631
_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 0.24918 0.24918 0.76700 1.00000
  Sm2 Sm 0.75082 0.75082 0.23300 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  O1 O 0.73686 0.73686 0.66537 1.00000
  O2 O 0.19921 0.68722 0.81858 1.00000
  O3 O 0.31278 0.80079 0.18142 1.00000
  O4 O 0.68722 0.19921 0.81858 1.00000
  O5 O 0.80079 0.31278 0.18142 1.00000
  O6 O 0.26314 0.26314 0.33463 1.00000
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