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Sm4CuIr2

Alexandria ALEX

Alex-ID: agm003458792 · Space group: I-42d (#122)

Basic Information

Formula
Sm4CuIr2
Alex-ID
agm003458792
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
344.10
ų
Cell a
7.6410
Å
Cell b
7.6542
Å
Cell c
7.6496
Å
α angle
109.45
°
β angle
109.38
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CuIr2
Sm
8.00 · 57.1%
Cu
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.4868
eV/atom
Corrected total energy
-88.3670
eV
Raw total energy
-88.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.5228
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Sm7Ir3 Sm2CuIr Sm5Ir3

Computed at

2022-02-17 07:47:35.710652

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: agm003458792).

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 agm003458792
data_agm003458792
_cell_length_a     7.64103
_cell_length_b     7.65423
_cell_length_c     7.64964
_cell_angle_alpha  109.45424
_cell_angle_beta   109.38190
_cell_angle_gamma  109.64830
_cell_volume       344.10486
_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 0.99542 0.24397 0.37901 1.00000
  Sm2 Sm 0.38521 0.50666 0.25151 1.00000
  Sm3 Sm 0.86519 0.61536 0.62089 1.00000
  Sm4 Sm 0.75443 0.13477 0.75005 1.00000
  Sm5 Sm 0.38334 0.00499 0.24803 1.00000
  Sm6 Sm 0.25433 0.13438 0.74945 1.00000
  Sm7 Sm 0.49488 0.74486 0.87961 1.00000
  Sm8 Sm 0.86646 0.61489 0.12145 1.00000
  Cu1 Cu 0.25062 0.75078 0.50127 1.00000
  Cu2 Cu 0.99924 0.00039 0.99877 1.00000
  Ir1 Ir 0.49227 0.37450 0.61734 1.00000
  Ir2 Ir 0.75833 0.87520 0.38299 1.00000
  Ir3 Ir 0.62523 0.24200 0.11703 1.00000
  Ir4 Ir 0.12506 0.50723 0.88261 1.00000
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