Sm3(MgIr)2

Alexandria ALEX

Alex-ID: agm010097332 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Sm3(MgIr)2

Alex-ID

agm010097332

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

667.05

Å³

Cell a

6.4340

Cell b

7.1375

Cell c

14.5256

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3(MgIr)2

12.00 · 42.9%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0063

eV/atom

Formation energy

-0.5542

eV/atom

Corrected total energy

-155.8457

Raw total energy

-155.8457

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.3341

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3_13_spg57

Decomposition

SmMgIr Sm4MgIr

Computed at

2025-03-16 07:56:15

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: agm010097332).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010097332
data_agm010097332
_cell_length_a     6.43396
_cell_length_b     7.13755
_cell_length_c     14.52557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       667.05314
_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 0.57259 0.05161 0.61689 1.00000
  Sm2 Sm 0.42741 0.94839 0.11689 1.00000
  Sm3 Sm 0.42741 0.55161 0.88311 1.00000
  Sm4 Sm 0.57259 0.44839 0.38311 1.00000
  Sm5 Sm 0.42741 0.94839 0.38311 1.00000
  Sm6 Sm 0.57259 0.05161 0.88311 1.00000
  Sm7 Sm 0.57259 0.44839 0.11689 1.00000
  Sm8 Sm 0.42741 0.55161 0.61689 1.00000
  Sm9 Sm 0.86682 0.70293 0.75000 1.00000
  Sm10 Sm 0.13318 0.29707 0.25000 1.00000
  Sm11 Sm 0.13318 0.20293 0.75000 1.00000
  Sm12 Sm 0.86682 0.79707 0.25000 1.00000
  Mg1 Mg 0.09539 0.91086 0.57706 1.00000
  Mg2 Mg 0.90461 0.08914 0.07706 1.00000
  Mg3 Mg 0.90461 0.41086 0.92294 1.00000
  Mg4 Mg 0.09539 0.58914 0.42294 1.00000
  Mg5 Mg 0.90461 0.08914 0.42294 1.00000
  Mg6 Mg 0.09539 0.91086 0.92294 1.00000
  Mg7 Mg 0.09539 0.58914 0.07706 1.00000
  Mg8 Mg 0.90461 0.41086 0.57706 1.00000
  Ir1 Ir 0.74700 0.75000 0.50000 1.00000
  Ir2 Ir 0.25300 0.25000 0.00000 1.00000
  Ir3 Ir 0.25300 0.25000 0.50000 1.00000
  Ir4 Ir 0.74700 0.75000 0.00000 1.00000
  Ir5 Ir 0.29598 0.84289 0.75000 1.00000
  Ir6 Ir 0.70402 0.15711 0.25000 1.00000
  Ir7 Ir 0.70402 0.34289 0.75000 1.00000
  Ir8 Ir 0.29598 0.65711 0.25000 1.00000

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