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K2As2IrRh

Alexandria ALEX

Alex-ID: agm048423762 · Space group: Ibam (#72)

Basic Information

Formula
K2As2IrRh
Alex-ID
agm048423762
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
341.38
ų
Cell a
5.7472
Å
Cell b
5.7493
Å
Cell c
11.0921
Å
α angle
104.81
°
β angle
105.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2As2IrRh
K
4.00 · 33.3%
As
4.00 · 33.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.4645
eV/atom
Corrected total energy
-61.0059
eV
Raw total energy
-61.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.9967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

KAsRh K3As KAs2IrRh Ir

Computed at

2024-12-08 14:31:09

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: agm048423762).

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 agm048423762
data_agm048423762
_cell_length_a     5.74724
_cell_length_b     5.74934
_cell_length_c     11.09207
_cell_angle_alpha  104.81323
_cell_angle_beta   105.00760
_cell_angle_gamma  90.00406
_cell_volume       341.38329
_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
  K1 K 0.84555 0.59678 0.69135 1.00000
  K2 K 0.15445 0.40322 0.30865 1.00000
  K3 K 0.65427 0.90147 0.30866 1.00000
  K4 K 0.34573 0.09853 0.69134 1.00000
  As1 As 0.93191 0.18033 0.86361 1.00000
  As2 As 0.43174 0.68506 0.86363 1.00000
  As3 As 0.56826 0.31494 0.13637 1.00000
  As4 As 0.06809 0.81967 0.13639 1.00000
  Ir1 Ir 0.25003 0.00000 0.00002 1.00000
  Ir2 Ir 0.74997 1.00000 0.99998 1.00000
  Rh1 Rh 0.24999 0.49997 0.00004 1.00000
  Rh2 Rh 0.75001 0.50003 0.99996 1.00000
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