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Zr2Be2GaRh5

Alexandria ALEX

Alex-ID: agm005141085 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2Be2GaRh5
Alex-ID
agm005141085
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
283.85
ų
Cell a
3.2476
Å
Cell b
9.3490
Å
Cell c
9.3490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Be2GaRh5
Zr
4.00 · 20.0%
Be
4.00 · 20.0%
Ga
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8335
eV/atom
Corrected total energy
-145.3397
eV
Raw total energy
-145.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
9.7059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Zr2Be2GaRh5

Computed at

2023-03-24 10:16:24.152997

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: agm005141085).

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 agm005141085
data_agm005141085
_cell_length_a     3.24755
_cell_length_b     9.34896
_cell_length_c     9.34896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.84608
_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 0.00000 0.67563 0.17563 1.00000
  Zr2 Zr 0.00000 0.32437 0.82437 1.00000
  Zr3 Zr 0.00000 0.17563 0.32437 1.00000
  Zr4 Zr 0.00000 0.82437 0.67563 1.00000
  Be1 Be 0.00000 0.12214 0.62214 1.00000
  Be2 Be 0.00000 0.87786 0.37786 1.00000
  Be3 Be 0.00000 0.62214 0.87786 1.00000
  Be4 Be 0.00000 0.37786 0.12214 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.21048 0.06990 1.00000
  Rh2 Rh 0.50000 0.78952 0.93010 1.00000
  Rh3 Rh 0.50000 0.06990 0.78952 1.00000
  Rh4 Rh 0.50000 0.71048 0.43010 1.00000
  Rh5 Rh 0.50000 0.93010 0.21048 1.00000
  Rh6 Rh 0.50000 0.28952 0.56990 1.00000
  Rh7 Rh 0.50000 0.56990 0.71048 1.00000
  Rh8 Rh 0.50000 0.43010 0.28952 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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