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Zr5(In2Rh)2

Alexandria ALEX

Alex-ID: agm003229211 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zr5(In2Rh)2
Alex-ID
agm003229211
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
458.60
ų
Cell a
3.4038
Å
Cell b
7.6586
Å
Cell c
17.5921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(In2Rh)2
Zr
10.00 · 45.5%
In
8.00 · 36.4%
Rh
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5272
eV/atom
Corrected total energy
-148.6431
eV
Raw total energy
-148.6431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
6.8165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Zr5(In2Rh)2

Computed at

2021-12-19 18:32:49.654207

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: agm003229211).

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 agm003229211
data_agm003229211
_cell_length_a     3.40384
_cell_length_b     7.65857
_cell_length_c     17.59209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.60067
_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 0.00000 0.13957 0.92033 1.00000
  Zr2 Zr 0.00000 0.75924 0.77861 1.00000
  Zr3 Zr 0.00000 0.63957 0.57967 1.00000
  Zr4 Zr 0.00000 0.25924 0.72139 1.00000
  Zr5 Zr 0.00000 0.36043 0.42033 1.00000
  Zr6 Zr 0.00000 0.24076 0.22139 1.00000
  Zr7 Zr 0.00000 0.00000 0.50000 1.00000
  Zr8 Zr 0.00000 0.74076 0.27861 1.00000
  Zr9 Zr 0.00000 0.50000 0.00000 1.00000
  Zr10 Zr 0.00000 0.86043 0.07967 1.00000
  In1 In 0.50000 0.80173 0.93252 1.00000
  In2 In 0.50000 0.56140 0.14983 1.00000
  In3 In 0.50000 0.43860 0.85017 1.00000
  In4 In 0.50000 0.06140 0.35017 1.00000
  In5 In 0.50000 0.30173 0.56748 1.00000
  In6 In 0.50000 0.93860 0.64983 1.00000
  In7 In 0.50000 0.69827 0.43252 1.00000
  In8 In 0.50000 0.19827 0.06748 1.00000
  Rh1 Rh 0.50000 0.55116 0.69328 1.00000
  Rh2 Rh 0.50000 0.44884 0.30672 1.00000
  Rh3 Rh 0.50000 0.05116 0.80672 1.00000
  Rh4 Rh 0.50000 0.94884 0.19328 1.00000
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