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Sc3(AsIr)4

Alexandria ALEX

Alex-ID: agm009851439 · Space group: Immm (#71)

Basic Information

Formula
Sc3(AsIr)4
Alex-ID
agm009851439
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
196.19
ų
Cell a
12.6099
Å
Cell b
12.6099
Å
Cell c
12.6099
Å
α angle
162.76
°
β angle
160.72
°
γ angle
25.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(AsIr)4
Sc
3.00 · 27.3%
As
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.7066
eV/atom
Corrected total energy
-80.8092
eV
Raw total energy
-80.8092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

ScAsIr ScIr7 As2Ir

Computed at

2024-04-01 10:06:01

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: agm009851439).

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 agm009851439
data_agm009851439
_cell_length_a     12.60991
_cell_length_b     12.60991
_cell_length_c     12.60991
_cell_angle_alpha  162.75763
_cell_angle_beta   160.71828
_cell_angle_gamma  25.97754
_cell_volume       196.19389
_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 0.14642 0.14642 0.00000 1.00000
  Sc2 Sc 0.85358 0.85358 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  As1 As 0.68936 0.68936 0.00000 1.00000
  As2 As 0.05072 0.55072 0.50000 1.00000
  As3 As 0.94928 0.44928 0.50000 1.00000
  As4 As 0.31064 0.31064 0.00000 1.00000
  Ir1 Ir 0.24522 0.74522 0.50000 1.00000
  Ir2 Ir 0.40718 0.40718 0.00000 1.00000
  Ir3 Ir 0.59282 0.59282 0.00000 1.00000
  Ir4 Ir 0.75478 0.25478 0.50000 1.00000
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