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Sm2MnNi2Ge5

Alexandria ALEX

Alex-ID: agm040285217 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm2MnNi2Ge5
Alex-ID
agm040285217
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
345.82
ų
Cell a
8.2762
Å
Cell b
8.2762
Å
Cell c
8.2762
Å
α angle
138.52
°
β angle
106.09
°
γ angle
88.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MnNi2Ge5
Sm
4.00 · 20.0%
Mn
2.00 · 10.0%
Ni
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.5937
eV/atom
Corrected total energy
-118.4158
eV
Raw total energy
-118.4158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.4777
Total magnetisation
4.1819
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

MnGe SmNiGe2

Computed at

2024-11-02 02:59:09.651022

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: agm040285217).

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 agm040285217
data_agm040285217
_cell_length_a     8.27615
_cell_length_b     8.27615
_cell_length_c     8.27615
_cell_angle_alpha  138.51950
_cell_angle_beta   106.08833
_cell_angle_gamma  88.49294
_cell_volume       345.82053
_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 0.89903 0.63361 0.26542 1.00000
  Sm2 Sm 0.36820 0.13361 0.23458 1.00000
  Sm3 Sm 0.10097 0.36639 0.73458 1.00000
  Sm4 Sm 0.63180 0.86639 0.76542 1.00000
  Mn1 Mn 0.50000 0.25000 0.75000 1.00000
  Mn2 Mn 0.50000 0.75000 0.25000 1.00000
  Ni1 Ni 0.96770 0.86195 0.10575 1.00000
  Ni2 Ni 0.75620 0.36195 0.39425 1.00000
  Ni3 Ni 0.03230 0.13805 0.89425 1.00000
  Ni4 Ni 0.24380 0.63805 0.60575 1.00000
  Ge1 Ge 0.23695 0.90101 0.33594 1.00000
  Ge2 Ge 0.56507 0.40101 0.16406 1.00000
  Ge3 Ge 0.76305 0.09899 0.66406 1.00000
  Ge4 Ge 0.43493 0.59899 0.83594 1.00000
  Ge5 Ge 0.00000 0.75000 0.75000 1.00000
  Ge6 Ge 0.00000 0.25000 0.25000 1.00000
  Ge7 Ge 0.72833 0.47833 0.75000 1.00000
  Ge8 Ge 0.27167 0.52167 0.25000 1.00000
  Ge9 Ge 0.27167 0.02167 0.75000 1.00000
  Ge10 Ge 0.72833 0.97833 0.25000 1.00000
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