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Sm2Ga4Ni3Ge2

Alexandria ALEX

Alex-ID: agm024688820 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2Ga4Ni3Ge2
Alex-ID
agm024688820
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
195.09
ų
Cell a
11.6844
Å
Cell b
11.6844
Å
Cell c
4.1003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga4Ni3Ge2
Sm
2.00 · 18.2%
Ga
4.00 · 36.4%
Ni
3.00 · 27.3%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.5902
eV/atom
Corrected total energy
-54.6426
eV
Raw total energy
-54.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.5581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_10_spg65

Decomposition

SmNiGe2 Sm2GaNi4Ge3 SmGa3Ni Ga3Ni2

Computed at

2025-01-15 04:16:12

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: agm024688820).

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 agm024688820
data_agm024688820
_cell_length_a     11.68435
_cell_length_b     11.68435
_cell_length_c     4.10028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.60400
_cell_volume       195.08932
_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 0.83130 0.16870 0.00000 1.00000
  Sm2 Sm 0.16870 0.83130 0.00000 1.00000
  Ga1 Ga 0.55887 0.44113 0.00000 1.00000
  Ga2 Ga 0.44113 0.55887 0.00000 1.00000
  Ga3 Ga 0.93893 0.06107 0.50000 1.00000
  Ga4 Ga 0.06107 0.93893 0.50000 1.00000
  Ni1 Ni 0.61858 0.38142 0.50000 1.00000
  Ni2 Ni 0.38142 0.61858 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.71848 0.28152 0.50000 1.00000
  Ge2 Ge 0.28152 0.71848 0.50000 1.00000
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