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Zr5(AlRh)2

Alexandria ALEX

Alex-ID: agm009686222 · Space group: C2/m (#12)

Basic Information

Formula
Zr5(AlRh)2
Alex-ID
agm009686222
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.55
ų
Cell a
5.3511
Å
Cell b
5.3511
Å
Cell c
6.9847
Å
α angle
74.99
°
β angle
74.99
°
γ angle
102.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(AlRh)2
Zr
5.00 · 55.6%
Al
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-69.4190
eV
Raw total energy
-69.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
7.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1545_spg2

Decomposition

ZrAlRh Zr4Al3 Zr2Rh

Computed at

2024-03-22 03:47:42.814869

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: agm009686222).

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 agm009686222
data_agm009686222
_cell_length_a     5.35115
_cell_length_b     5.35115
_cell_length_c     6.98465
_cell_angle_alpha  74.99366
_cell_angle_beta   74.99366
_cell_angle_gamma  102.70409
_cell_volume       177.54954
_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 0.22191 0.62718 0.25437 1.00000
  Zr2 Zr 0.37282 0.77809 0.74563 1.00000
  Zr3 Zr 0.62718 0.22191 0.25437 1.00000
  Zr4 Zr 0.77809 0.37282 0.74563 1.00000
  Zr5 Zr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.81380 0.81380 0.95669 1.00000
  Al2 Al 0.18620 0.18620 0.04331 1.00000
  Rh1 Rh 0.70798 0.70798 0.35558 1.00000
  Rh2 Rh 0.29202 0.29202 0.64442 1.00000
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