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Al(ZnRh3)2

Alexandria ALEX

Alex-ID: agm012300985 · Space group: Fmmm (#69)

Basic Information

Formula
Al(ZnRh3)2
Alex-ID
agm012300985
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
125.75
ų
Cell a
7.9696
Å
Cell b
6.3099
Å
Cell c
5.6277
Å
α angle
83.56
°
β angle
51.88
°
γ angle
44.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(ZnRh3)2
Al
1.00 · 11.1%
Zn
2.00 · 22.2%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.3178
eV/atom
Corrected total energy
-53.2713
eV
Raw total energy
-53.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_330_spg2

Decomposition

AlZn2Rh3 Rh

Computed at

2024-05-28 07:42:44.075336

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: agm012300985).

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 agm012300985
data_agm012300985
_cell_length_a     7.96961
_cell_length_b     6.30991
_cell_length_c     5.62768
_cell_angle_alpha  83.55575
_cell_angle_beta   51.88221
_cell_angle_gamma  44.56204
_cell_volume       125.75282
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67057 0.67057 0.32943 1.00000
  Zn2 Zn 0.32943 0.32943 0.67057 1.00000
  Rh1 Rh 0.32829 0.99980 0.00020 1.00000
  Rh2 Rh 0.00020 0.67171 0.32829 1.00000
  Rh3 Rh 0.99980 0.32829 0.67171 1.00000
  Rh4 Rh 0.34315 0.65685 0.34315 1.00000
  Rh5 Rh 0.65685 0.34315 0.65685 1.00000
  Rh6 Rh 0.67171 0.00020 0.99980 1.00000
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