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HEAS Data Platform · Materials Science Database

Sm2ZnNiIr

Alexandria ALEX

Alex-ID: agm040995141 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm2ZnNiIr
Alex-ID
agm040995141
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.70
ų
Cell a
4.1638
Å
Cell b
7.1107
Å
Cell c
7.5149
Å
α angle
66.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZnNiIr
Sm
4.00 · 40.0%
Zn
2.00 · 20.0%
Ni
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.5390
eV/atom
Corrected total energy
-56.1298
eV
Raw total energy
-56.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

SmZnNi Sm3(ZnNi3)2 Sm2ZnIr2 Sm5Ir3

Computed at

2024-09-30 16:00:49.618620

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: agm040995141).

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 agm040995141
data_agm040995141
_cell_length_a     4.16376
_cell_length_b     7.11073
_cell_length_c     7.51487
_cell_angle_alpha  66.92918
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.70078
_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 0.75000 0.87218 0.87928 1.00000
  Sm2 Sm 0.75000 0.45133 0.70208 1.00000
  Sm3 Sm 0.25000 0.12782 0.12072 1.00000
  Sm4 Sm 0.25000 0.54867 0.29792 1.00000
  Zn1 Zn 0.25000 0.84308 0.56390 1.00000
  Zn2 Zn 0.75000 0.15692 0.43610 1.00000
  Ni1 Ni 0.25000 0.57141 0.91164 1.00000
  Ni2 Ni 0.75000 0.42859 0.08836 1.00000
  Ir1 Ir 0.25000 0.17002 0.67515 1.00000
  Ir2 Ir 0.75000 0.82998 0.32485 1.00000
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