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Zr2AlRh2

Alexandria ALEX

Alex-ID: agm002197935 · Space group: Immm (#71)

Basic Information

Formula
Zr2AlRh2
Alex-ID
agm002197935
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
90.56
ų
Cell a
4.1358
Å
Cell b
5.2434
Å
Cell c
5.2434
Å
α angle
64.14
°
β angle
66.77
°
γ angle
66.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlRh2
Rh
2.00 · 40.0%
Al
1.00 · 20.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.7921
eV/atom
Corrected total energy
-39.5051
eV
Raw total energy
-39.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

ZrAlRh ZrRh

Computed at

2018-06-25 13:18:19

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: agm002197935).

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 agm002197935
data_agm002197935
_cell_length_a     4.13583
_cell_length_b     5.24343
_cell_length_c     5.24343
_cell_angle_alpha  64.13901
_cell_angle_beta   66.77254
_cell_angle_gamma  66.77254
_cell_volume       90.56479
_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
  Rh1 Rh 0.50000 0.26128 0.73872 1.00000
  Rh2 Rh 0.50000 0.73872 0.26128 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.79909 0.70091 0.70091 1.00000
  Zr2 Zr 0.20091 0.29909 0.29909 1.00000
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