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SrMgIn

Alexandria ALEX

Alex-ID: agm070456587 · Space group: Imma (#74)

Basic Information

Formula
SrMgIn
Alex-ID
agm070456587
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
177.76
ų
Cell a
6.2990
Å
Cell b
6.2990
Å
Cell c
6.2990
Å
α angle
120.97
°
β angle
118.14
°
γ angle
90.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgIn
Sr
2.00 · 33.3%
Mg
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.3038
eV/atom
Corrected total energy
-13.9301
eV
Raw total energy
-13.9301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

SrMgIn

Computed at

2025-04-15 01:49:45

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: agm070456587).

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 agm070456587
data_agm070456587
_cell_length_a     6.29900
_cell_length_b     6.29900
_cell_length_c     6.29900
_cell_angle_alpha  120.97264
_cell_angle_beta   118.13557
_cell_angle_gamma  90.79139
_cell_volume       177.76461
_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
  Sr1 Sr 0.87751 0.12751 0.75000 1.00000
  Sr2 Sr 0.12249 0.87249 0.25000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
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