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Sm4Mg3In

Alexandria ALEX

Alex-ID: agm047009596 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sm4Mg3In
Alex-ID
agm047009596
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
227.13
ų
Cell a
3.8863
Å
Cell b
5.3984
Å
Cell c
10.8261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Mg3In
Sm
4.00 · 50.0%
Mg
3.00 · 37.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2010
eV/atom
Corrected total energy
-28.0556
eV
Raw total energy
-28.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

Sm2MgIn SmMg

Computed at

2025-01-02 16:39:28

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: agm047009596).

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 agm047009596
data_agm047009596
_cell_length_a     3.88629
_cell_length_b     5.39837
_cell_length_c     10.82610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.12741
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.25264 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.00000 0.74736 1.00000
  Mg1 Mg 0.00000 0.50000 0.75381 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.24619 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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