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Ca2As4Ir3Rh

Alexandria ALEX

Alex-ID: agm004536780 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2As4Ir3Rh
Alex-ID
agm004536780
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
184.73
ų
Cell a
4.2662
Å
Cell b
4.2662
Å
Cell c
10.1497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2As4Ir3Rh
Ca
2.00 · 20.0%
As
4.00 · 40.0%
Ir
3.00 · 30.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.6362
eV/atom
Corrected total energy
-62.8982
eV
Raw total energy
-62.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
3.8641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ca4As7Rh8 Ca4As3 Ca4As7Ir8 As2Ir

Computed at

2022-06-21 03:13:32.787604

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: agm004536780).

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 agm004536780
data_agm004536780
_cell_length_a     4.26620
_cell_length_b     4.26620
_cell_length_c     10.14966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.72884
_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
  Ca1 Ca 0.50000 0.00000 0.24561 1.00000
  Ca2 Ca 0.00000 0.50000 0.75439 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.63509 1.00000
  As4 As 0.00000 0.50000 0.36491 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.87458 1.00000
  Ir3 Ir 0.00000 0.50000 0.12542 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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