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Zn2B2Rh5Au

Alexandria ALEX

Alex-ID: agm005137914 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zn2B2Rh5Au
Alex-ID
agm005137914
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
269.34
ų
Cell a
2.8927
Å
Cell b
9.6493
Å
Cell c
9.6493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2B2Rh5Au
Zn
4.00 · 20.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-116.9198
eV
Raw total energy
-116.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
10.4806
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

ZnBRh2 Au Rh

Computed at

2022-07-14 14:44:51.721343

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: agm005137914).

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 agm005137914
data_agm005137914
_cell_length_a     2.89273
_cell_length_b     9.64930
_cell_length_c     9.64930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.33925
_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
  Zn1 Zn 0.00000 0.67885 0.17885 1.00000
  Zn2 Zn 0.00000 0.32115 0.82115 1.00000
  Zn3 Zn 0.00000 0.17885 0.32115 1.00000
  Zn4 Zn 0.00000 0.82115 0.67885 1.00000
  B1 B 0.00000 0.12400 0.62400 1.00000
  B2 B 0.00000 0.87600 0.37600 1.00000
  B3 B 0.00000 0.62400 0.87600 1.00000
  B4 B 0.00000 0.37600 0.12400 1.00000
  Rh1 Rh 0.50000 0.22607 0.07194 1.00000
  Rh2 Rh 0.50000 0.77393 0.92806 1.00000
  Rh3 Rh 0.50000 0.07194 0.77393 1.00000
  Rh4 Rh 0.50000 0.72607 0.42806 1.00000
  Rh5 Rh 0.50000 0.92806 0.22607 1.00000
  Rh6 Rh 0.50000 0.27393 0.57194 1.00000
  Rh7 Rh 0.50000 0.57194 0.72607 1.00000
  Rh8 Rh 0.50000 0.42806 0.27393 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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