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Sm2Mg3Ni2

Alexandria ALEX

Alex-ID: agm008997607 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm2Mg3Ni2
Alex-ID
agm008997607
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.47
ų
Cell a
10.5571
Å
Cell b
10.5571
Å
Cell c
3.6381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mg3Ni2
Sm
2.00 · 28.6%
Mg
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.2392
eV/atom
Corrected total energy
-27.4728
eV
Raw total energy
-27.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.6150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

SmMg2Ni Sm2MgNi2

Computed at

2024-04-22 17:24:18.257729

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: agm008997607).

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 agm008997607
data_agm008997607
_cell_length_a     10.55710
_cell_length_b     10.55710
_cell_length_c     3.63810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.30076
_cell_volume       156.47047
_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 0.67639 0.32361 0.00000 1.00000
  Sm2 Sm 0.32361 0.67639 0.00000 1.00000
  Mg1 Mg 0.92229 0.07771 0.50000 1.00000
  Mg2 Mg 0.07771 0.92229 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.78713 0.21287 0.50000 1.00000
  Ni2 Ni 0.21287 0.78713 0.50000 1.00000
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