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Zr2B(Ir2Rh)2

Alexandria ALEX

Alex-ID: agm024702164 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2B(Ir2Rh)2
Alex-ID
agm024702164
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.93
ų
Cell a
5.7452
Å
Cell b
5.7452
Å
Cell c
5.7452
Å
α angle
120.08
°
β angle
120.08
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2B(Ir2Rh)2
Zr
2.00 · 22.2%
B
1.00 · 11.1%
Ir
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8122
eV/atom
Corrected total energy
-81.2301
eV
Raw total energy
-81.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_369_spg2

Decomposition

Zr2B(Ir2Rh)2

Computed at

2024-09-13 11:15:39.205251

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: agm024702164).

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 agm024702164
data_agm024702164
_cell_length_a     5.74522
_cell_length_b     5.74522
_cell_length_c     5.74522
_cell_angle_alpha  120.07813
_cell_angle_beta   120.07813
_cell_angle_gamma  89.86473
_cell_volume       133.93375
_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
  Zr1 Zr 0.25000 0.75000 0.50000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74206 0.74206 0.48413 1.00000
  Ir2 Ir 0.25794 0.74206 0.00000 1.00000
  Ir3 Ir 0.25794 0.25794 0.51587 1.00000
  Ir4 Ir 0.74206 0.25794 0.00000 1.00000
  Rh1 Rh 0.74172 0.74172 0.00000 1.00000
  Rh2 Rh 0.25828 0.25828 0.00000 1.00000
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