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Sm3Fe3CoGe2

Alexandria ALEX

Alex-ID: agm002272034 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Fe3CoGe2
Alex-ID
agm002272034
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.51
ų
Cell a
4.1412
Å
Cell b
6.8139
Å
Cell c
6.8139
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Fe3CoGe2
Ge
2.00 · 22.2%
Co
1.00 · 11.1%
Fe
3.00 · 33.3%
Sm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3040
eV/atom
Formation energy
-0.1523
eV/atom
Corrected total energy
-57.2878
eV
Raw total energy
-57.2878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
14.5201
Total magnetisation
0.1986
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sm11(Co2Ge3)2 Fe4Co Sm4Ge3 Fe

Computed at

2018-10-01 19:01:11

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: agm002272034).

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 agm002272034
data_agm002272034
_cell_length_a     4.14121
_cell_length_b     6.81392
_cell_length_c     6.81392
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.51447
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.80086 0.80086 1.00000
  Fe2 Fe 0.50000 0.19914 1.00000 1.00000
  Fe3 Fe 0.50000 1.00000 0.19914 1.00000
  Sm1 Sm 0.00000 0.00000 0.60383 1.00000
  Sm2 Sm 0.00000 0.60383 0.00000 1.00000
  Sm3 Sm 0.00000 0.39617 0.39617 1.00000
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