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Sr3Mg2Ir7

Alexandria ALEX

Alex-ID: agm024270557 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Mg2Ir7
Alex-ID
agm024270557
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.65
ų
Cell a
9.2203
Å
Cell b
9.2203
Å
Cell c
9.2203
Å
α angle
35.03
°
β angle
35.03
°
γ angle
35.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mg2Ir7
Sr
3.00 · 25.0%
Mg
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.2972
eV/atom
Corrected total energy
-73.8512
eV
Raw total energy
-73.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sr2Ir3 SrIr2 MgIr

Computed at

2025-05-17 00:15:18

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: agm024270557).

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 agm024270557
data_agm024270557
_cell_length_a     9.22029
_cell_length_b     9.22029
_cell_length_c     9.22029
_cell_angle_alpha  35.03312
_cell_angle_beta   35.03312
_cell_angle_gamma  35.03312
_cell_volume       230.64832
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.14008 0.14008 0.14008 1.00000
  Sr3 Sr 0.85992 0.85992 0.85992 1.00000
  Mg1 Mg 0.33612 0.33612 0.33612 1.00000
  Mg2 Mg 0.66388 0.66388 0.66388 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07536 0.58953 0.58953 1.00000
  Ir3 Ir 0.58953 0.58953 0.07536 1.00000
  Ir4 Ir 0.58953 0.07536 0.58953 1.00000
  Ir5 Ir 0.92464 0.41047 0.41047 1.00000
  Ir6 Ir 0.41047 0.92464 0.41047 1.00000
  Ir7 Ir 0.41047 0.41047 0.92464 1.00000
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