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ScZn2Ir3

Alexandria ALEX

Alex-ID: agm035149482 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ScZn2Ir3
Alex-ID
agm035149482
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.69
ų
Cell a
13.5410
Å
Cell b
13.5410
Å
Cell c
4.3996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn2Ir3
Sc
4.00 · 16.7%
Zn
8.00 · 33.3%
Ir
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.4619
eV/atom
Corrected total energy
-152.9701
eV
Raw total energy
-152.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
11.7260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

ScIr2 Zn2Ir

Computed at

2025-04-14 08:00:58

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: agm035149482).

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 agm035149482
data_agm035149482
_cell_length_a     13.54102
_cell_length_b     13.54102
_cell_length_c     4.39957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.67906
_cell_volume       357.69102
_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
  Sc1 Sc 0.79269 0.20731 0.75000 1.00000
  Sc2 Sc 0.20731 0.79269 0.25000 1.00000
  Sc3 Sc 0.04461 0.95539 0.25000 1.00000
  Sc4 Sc 0.95539 0.04461 0.75000 1.00000
  Zn1 Zn 0.87686 0.12314 0.25000 1.00000
  Zn2 Zn 0.28686 0.71314 0.75000 1.00000
  Zn3 Zn 0.71314 0.28686 0.25000 1.00000
  Zn4 Zn 0.12314 0.87686 0.75000 1.00000
  Zn5 Zn 0.62467 0.37533 0.75000 1.00000
  Zn6 Zn 0.54160 0.45840 0.25000 1.00000
  Zn7 Zn 0.45840 0.54160 0.75000 1.00000
  Zn8 Zn 0.37533 0.62467 0.25000 1.00000
  Ir1 Ir 0.05264 0.46453 0.25000 1.00000
  Ir2 Ir 0.53547 0.94736 0.25000 1.00000
  Ir3 Ir 0.94736 0.53547 0.75000 1.00000
  Ir4 Ir 0.46453 0.05264 0.75000 1.00000
  Ir5 Ir 0.85889 0.60646 0.25000 1.00000
  Ir6 Ir 0.39354 0.14111 0.25000 1.00000
  Ir7 Ir 0.30438 0.22106 0.75000 1.00000
  Ir8 Ir 0.77894 0.69562 0.75000 1.00000
  Ir9 Ir 0.69562 0.77894 0.25000 1.00000
  Ir10 Ir 0.22106 0.30438 0.25000 1.00000
  Ir11 Ir 0.14111 0.39354 0.75000 1.00000
  Ir12 Ir 0.60646 0.85889 0.75000 1.00000
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