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Sm4Mg7Ge6

Alexandria ALEX

Alex-ID: agm005236000 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Mg7Ge6
Alex-ID
agm005236000
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.95
ų
Cell a
8.5655
Å
Cell b
8.5655
Å
Cell c
12.4664
Å
α angle
58.85
°
β angle
58.85
°
γ angle
29.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Mg7Ge6
Sm
4.00 · 23.5%
Mg
7.00 · 41.2%
Ge
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-67.1929
eV
Raw total energy
-67.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
7.0436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C7_2_spg12

Decomposition

SmMgGe Sm2MgGe2 Mg2Ge

Computed at

2023-05-07 11:28:05.754027

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: agm005236000).

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 agm005236000
data_agm005236000
_cell_length_a     8.56546
_cell_length_b     8.56546
_cell_length_c     12.46636
_cell_angle_alpha  58.85491
_cell_angle_beta   58.85491
_cell_angle_gamma  29.88730
_cell_volume       384.95323
_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 0.26715 0.26715 0.61387 1.00000
  Sm2 Sm 0.73285 0.73285 0.38613 1.00000
  Sm3 Sm 0.37088 0.37088 0.83852 1.00000
  Sm4 Sm 0.62912 0.62912 0.16148 1.00000
  Mg1 Mg 0.04094 0.04094 0.86065 1.00000
  Mg2 Mg 0.95906 0.95906 0.13935 1.00000
  Mg3 Mg 0.06363 0.06363 0.60252 1.00000
  Mg4 Mg 0.93637 0.93637 0.39748 1.00000
  Mg5 Mg 0.69026 0.69026 0.84803 1.00000
  Mg6 Mg 0.30974 0.30974 0.15197 1.00000
  Mg7 Mg 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.12048 0.12048 0.34692 1.00000
  Ge2 Ge 0.87952 0.87952 0.65308 1.00000
  Ge3 Ge 0.14987 0.14987 0.97946 1.00000
  Ge4 Ge 0.85013 0.85013 0.02054 1.00000
  Ge5 Ge 0.61166 0.61166 0.68628 1.00000
  Ge6 Ge 0.38834 0.38834 0.31372 1.00000
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