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Sm2Mg2In

Alexandria ALEX

Alex-ID: agm003403628 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Mg2In
Alex-ID
agm003403628
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.64
ų
Cell a
5.1751
Å
Cell b
6.2577
Å
Cell c
9.9594
Å
α angle
98.34
°
β angle
74.94
°
γ angle
65.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mg2In
Sm
4.00 · 40.0%
Mg
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-32.8747
eV
Raw total energy
-32.8747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
8.2555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1019_spg12

Decomposition

Sm2MgIn SmMgIn SmMg3

Computed at

2022-02-11 03:25:57.735699

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: agm003403628).

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 agm003403628
data_agm003403628
_cell_length_a     5.17509
_cell_length_b     6.25774
_cell_length_c     9.95943
_cell_angle_alpha  98.33821
_cell_angle_beta   74.94131
_cell_angle_gamma  65.57541
_cell_volume       271.64068
_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 0.70118 0.24958 0.34806 1.00000
  Sm2 Sm 0.89171 0.27741 0.93916 1.00000
  Sm3 Sm 0.29882 0.75042 0.65194 1.00000
  Sm4 Sm 0.10829 0.72259 0.06084 1.00000
  Mg1 Mg 0.05730 0.30550 0.57991 1.00000
  Mg2 Mg 0.65932 0.82287 0.85850 1.00000
  Mg3 Mg 0.94270 0.69450 0.42009 1.00000
  Mg4 Mg 0.34068 0.17713 0.14150 1.00000
  In1 In 0.54868 0.19760 0.70504 1.00000
  In2 In 0.45132 0.80240 0.29496 1.00000
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