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Sm5Ge3O

Alexandria ALEX

Alex-ID: agm050337909 · Space group: I4/mcm (#140)

Basic Information

Formula
Sm5Ge3O
Alex-ID
agm050337909
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
443.33
ų
Cell a
8.9338
Å
Cell b
8.9338
Å
Cell c
8.9338
Å
α angle
126.73
°
β angle
126.73
°
γ angle
78.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ge3O
Sm
10.00 · 55.6%
Ge
6.00 · 33.3%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.3513
eV/atom
Corrected total energy
-109.1794
eV
Raw total energy
-107.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0089
Total magnetisation
1.5700
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Sm5Ge3 Sm4Ge3 Sm2O3

Computed at

2024-12-06 01:40:40

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: agm050337909).

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 agm050337909
data_agm050337909
_cell_length_a     8.93378
_cell_length_b     8.93378
_cell_length_c     8.93378
_cell_angle_alpha  126.72587
_cell_angle_beta   126.72587
_cell_angle_gamma  78.69836
_cell_volume       443.32513
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.51046 0.69895 0.50000 1.00000
  Sm4 Sm 0.19895 0.01046 0.50000 1.00000
  Sm5 Sm 0.69895 0.19895 0.18849 1.00000
  Sm6 Sm 0.01046 0.51046 0.81151 1.00000
  Sm7 Sm 0.48954 0.30105 0.50000 1.00000
  Sm8 Sm 0.80105 0.98954 0.50000 1.00000
  Sm9 Sm 0.30105 0.80105 0.81151 1.00000
  Sm10 Sm 0.98954 0.48954 0.18849 1.00000
  Ge1 Ge 0.75000 0.75000 0.00000 1.00000
  Ge2 Ge 0.25000 0.25000 0.00000 1.00000
  Ge3 Ge 0.85995 0.64005 0.50000 1.00000
  Ge4 Ge 0.14005 0.35995 0.50000 1.00000
  Ge5 Ge 0.64005 0.14005 0.78010 1.00000
  Ge6 Ge 0.35995 0.85995 0.21990 1.00000
  O1 O 0.25000 0.75000 0.50000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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