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Y3Sc7Ir4

Alexandria ALEX

Alex-ID: agm005697385 · Space group: C2/m (#12)

Basic Information

Formula
Y3Sc7Ir4
Alex-ID
agm005697385
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.13
ų
Cell a
4.4452
Å
Cell b
8.4875
Å
Cell c
9.0225
Å
α angle
74.73
°
β angle
75.74
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Sc7Ir4
Y
3.00 · 21.4%
Sc
7.00 · 50.0%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.6114
eV/atom
Corrected total energy
-107.7137
eV
Raw total energy
-107.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
17.2713
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

YScIr Y3Ir Sc11Ir4

Computed at

2023-06-29 17:38:59.300747

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: agm005697385).

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 agm005697385
data_agm005697385
_cell_length_a     4.44518
_cell_length_b     8.48753
_cell_length_c     9.02249
_cell_angle_alpha  74.73248
_cell_angle_beta   75.73904
_cell_angle_gamma  74.81924
_cell_volume       311.12706
_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
  Y1 Y 0.30557 0.18711 0.20174 1.00000
  Y2 Y 0.69443 0.81289 0.79826 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.30813 0.85562 0.52812 1.00000
  Sc2 Sc 0.48951 0.23417 0.78681 1.00000
  Sc3 Sc 0.83418 0.41448 0.91716 1.00000
  Sc4 Sc 0.69187 0.14438 0.47188 1.00000
  Sc5 Sc 0.16582 0.58552 0.08284 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.51049 0.76583 0.21319 1.00000
  Ir1 Ir 0.67895 0.42246 0.21965 1.00000
  Ir2 Ir 0.32105 0.57754 0.78035 1.00000
  Ir3 Ir 0.89753 0.86614 0.33881 1.00000
  Ir4 Ir 0.10247 0.13386 0.66119 1.00000
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