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Sm8ZnGe5

Alexandria ALEX

Alex-ID: agm006094792 · Space group: I-4 (#82)

Basic Information

Formula
Sm8ZnGe5
Alex-ID
agm006094792
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
370.91
ų
Cell a
7.8397
Å
Cell b
7.8397
Å
Cell c
7.8397
Å
α angle
109.60
°
β angle
109.22
°
γ angle
109.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8ZnGe5
Sm
8.00 · 57.1%
Zn
1.00 · 7.1%
Ge
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.7043
eV/atom
Corrected total energy
-72.0138
eV
Raw total energy
-72.0138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5790
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Sm5Ge3 SmZn Sm4Ge3

Computed at

2023-08-11 09:11:12.431520

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: agm006094792).

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 agm006094792
data_agm006094792
_cell_length_a     7.83970
_cell_length_b     7.83970
_cell_length_c     7.83970
_cell_angle_alpha  109.59520
_cell_angle_beta   109.22355
_cell_angle_gamma  109.59520
_cell_volume       370.91185
_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 0.12812 0.75645 0.01469 1.00000
  Sm2 Sm 0.98531 0.11344 0.74176 1.00000
  Sm3 Sm 0.74940 0.24152 0.36485 1.00000
  Sm4 Sm 0.63515 0.38455 0.87667 1.00000
  Sm5 Sm 0.49211 0.61545 0.25060 1.00000
  Sm6 Sm 0.62832 0.88656 0.87188 1.00000
  Sm7 Sm 0.25824 0.24355 0.37168 1.00000
  Sm8 Sm 0.12333 0.75848 0.50789 1.00000
  Zn1 Zn 0.25000 0.50000 0.75000 1.00000
  Ge1 Ge 0.00581 0.37905 0.13055 1.00000
  Ge2 Ge 0.86945 0.87526 0.24850 1.00000
  Ge3 Ge 0.75150 0.62095 0.62675 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.37325 0.12474 0.99419 1.00000
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