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ThAs2IrRh5

Alexandria ALEX

Alex-ID: agm005148751 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThAs2IrRh5
Alex-ID
agm005148751
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
174.94
ų
Cell a
3.9656
Å
Cell b
3.9656
Å
Cell c
11.1242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAs2IrRh5
Th
1.00 · 11.1%
As
2.00 · 22.2%
Ir
1.00 · 11.1%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5059
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-63.4788
eV
Raw total energy
-63.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1000
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

Th2AsRh6 Th2As4Rh7 AsRh2 Ir

Computed at

2023-01-06 14:52:15.196479

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: agm005148751).

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 agm005148751
data_agm005148751
_cell_length_a     3.96559
_cell_length_b     3.96559
_cell_length_c     11.12422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.93840
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.71673 1.00000
  As2 As 0.00000 0.00000 0.28327 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.84988 1.00000
  Rh3 Rh 0.50000 0.00000 0.15012 1.00000
  Rh4 Rh 0.00000 0.50000 0.15012 1.00000
  Rh5 Rh 0.50000 0.00000 0.84988 1.00000
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