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Sm6MnIn3Cu4Ge

Alexandria ALEX

Alex-ID: agm010639554 · Space group: P-6m2 (#187)

Basic Information

Formula
Sm6MnIn3Cu4Ge
Alex-ID
agm010639554
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
347.94
ų
Cell a
9.5592
Å
Cell b
9.5592
Å
Cell c
4.3967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6MnIn3Cu4Ge
Sm
6.00 · 40.0%
Mn
1.00 · 6.7%
In
3.00 · 20.0%
Cu
4.00 · 26.7%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.2890
eV/atom
Corrected total energy
-71.4113
eV
Raw total energy
-71.4113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3678
Total magnetisation
1.2146
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Sm11(In3Ge2)2 Sm2InCu2 SmInCu Sm4Ge3 Mn

Computed at

2024-06-24 11:46:35.781669

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: agm010639554).

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 agm010639554
data_agm010639554
_cell_length_a     9.55925
_cell_length_b     9.55925
_cell_length_c     4.39670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.94071
_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 0.71328 0.85664 0.00000 1.00000
  Sm2 Sm 0.14336 0.85664 0.00000 1.00000
  Sm3 Sm 0.14336 0.28672 0.00000 1.00000
  Sm4 Sm 0.40780 0.20390 0.50000 1.00000
  Sm5 Sm 0.79610 0.20390 0.50000 1.00000
  Sm6 Sm 0.79610 0.59220 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.00000 1.00000
  In1 In 0.12560 0.56280 0.50000 1.00000
  In2 In 0.43720 0.56280 0.50000 1.00000
  In3 In 0.43720 0.87440 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.00000 1.00000
  Cu2 Cu 0.95770 0.47885 0.00000 1.00000
  Cu3 Cu 0.52115 0.47885 0.00000 1.00000
  Cu4 Cu 0.52115 0.04230 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
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