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Zr2GaRh

Alexandria ALEX

Alex-ID: agm005630643 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2GaRh
Alex-ID
agm005630643
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
152.79
ų
Cell a
4.2969
Å
Cell b
5.5911
Å
Cell c
6.9007
Å
α angle
112.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2GaRh
Zr
4.00 · 50.0%
Ga
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.6626
eV/atom
Corrected total energy
-60.2551
eV
Raw total energy
-60.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
7.4909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

ZrGa ZrRh

Computed at

2023-07-12 02:38:17.795143

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: agm005630643).

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 agm005630643
data_agm005630643
_cell_length_a     4.29687
_cell_length_b     5.59110
_cell_length_c     6.90072
_cell_angle_alpha  112.83464
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.79189
_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 0.75000 0.18718 0.42412 1.00000
  Zr2 Zr 0.25000 0.81282 0.57588 1.00000
  Zr3 Zr 0.25000 0.77194 0.08279 1.00000
  Zr4 Zr 0.75000 0.22806 0.91721 1.00000
  Ga1 Ga 0.25000 0.32312 0.21340 1.00000
  Ga2 Ga 0.75000 0.67688 0.78660 1.00000
  Rh1 Rh 0.75000 0.65093 0.30160 1.00000
  Rh2 Rh 0.25000 0.34907 0.69840 1.00000
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