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Ac2ScAs3Ir4

Alexandria ALEX

Alex-ID: agm004536716 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2ScAs3Ir4
Alex-ID
agm004536716
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
201.55
ų
Cell a
4.2416
Å
Cell b
4.2416
Å
Cell c
11.2024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ScAs3Ir4
Ac
2.00 · 20.0%
Sc
1.00 · 10.0%
As
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.7944
eV/atom
Corrected total energy
-71.8845
eV
Raw total energy
-71.8845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0934
eV
DOS at Fermi level
5.2015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

ScAsIr ScIr7 AcAs As2Ir

Computed at

2022-06-22 16:36:28.896982

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: agm004536716).

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 agm004536716
data_agm004536716
_cell_length_a     4.24164
_cell_length_b     4.24164
_cell_length_c     11.20243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.54869
_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
  Ac1 Ac 0.50000 0.00000 0.24120 1.00000
  Ac2 Ac 0.00000 0.50000 0.75880 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87092 1.00000
  As3 As 0.00000 0.50000 0.12908 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.64551 1.00000
  Ir4 Ir 0.00000 0.50000 0.35449 1.00000
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