Navigation

HEAS Data Platform · Materials Science Database

Sm5Zn5Ir2

Alexandria ALEX

Alex-ID: agm005666759 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Zn5Ir2
Alex-ID
agm005666759
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.50
ų
Cell a
4.3095
Å
Cell b
8.1271
Å
Cell c
8.5252
Å
α angle
87.15
°
β angle
75.36
°
γ angle
74.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Zn5Ir2
Sm
5.00 · 41.7%
Zn
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-53.0839
eV
Raw total energy
-53.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3620
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Sm2ZnIr Sm2ZnIr2 SmZn2

Computed at

2023-06-19 14:36:50.777252

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: agm005666759).

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 agm005666759
data_agm005666759
_cell_length_a     4.30947
_cell_length_b     8.12711
_cell_length_c     8.52524
_cell_angle_alpha  87.14840
_cell_angle_beta   75.35982
_cell_angle_gamma  74.62537
_cell_volume       278.50363
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.70488 0.67494 0.91530 1.00000
  Sm3 Sm 0.37718 0.92719 0.31845 1.00000
  Sm4 Sm 0.62282 0.07281 0.68155 1.00000
  Sm5 Sm 0.29512 0.32506 0.08470 1.00000
  Zn1 Zn 0.71642 0.22537 0.34180 1.00000
  Zn2 Zn 0.94448 0.28789 0.82315 1.00000
  Zn3 Zn 0.05552 0.71211 0.17685 1.00000
  Zn4 Zn 0.28358 0.77463 0.65820 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39258 0.45657 0.75828 1.00000
  Ir2 Ir 0.60742 0.54343 0.24172 1.00000
Get direct link