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Sm7(MgIr)2

Alexandria ALEX

Alex-ID: agm003324729 · Space group: Cmmm (#65)

Basic Information

Formula
Sm7(MgIr)2
Alex-ID
agm003324729
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
343.67
ų
Cell a
6.9695
Å
Cell b
7.3865
Å
Cell c
6.9695
Å
α angle
90.00
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7(MgIr)2
Sm
7.00 · 63.6%
Mg
2.00 · 18.2%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-56.6680
eV
Raw total energy
-56.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

SmMgIr Sm4MgIr

Computed at

2022-01-29 11:25:28.970421

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: agm003324729).

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 agm003324729
data_agm003324729
_cell_length_a     6.96955
_cell_length_b     7.38649
_cell_length_c     6.96955
_cell_angle_alpha  89.99987
_cell_angle_beta   106.69709
_cell_angle_gamma  90.00013
_cell_volume       343.66778
_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 0.00001 0.24576 0.49999 1.00000
  Sm2 Sm 0.49999 0.75424 0.00001 1.00000
  Sm3 Sm 0.99999 0.75424 0.50001 1.00000
  Sm4 Sm 0.50001 0.24576 0.99999 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.49999 0.76194 0.50001 1.00000
  Sm7 Sm 0.50001 0.23806 0.49999 1.00000
  Mg1 Mg 0.82718 0.50000 0.82718 1.00000
  Mg2 Mg 0.17282 0.50000 0.17282 1.00000
  Ir1 Ir 0.71441 0.00000 0.28559 1.00000
  Ir2 Ir 0.28559 1.00000 0.71441 1.00000
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