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Zr2Rh2Pb

Alexandria ALEX

Alex-ID: agm002952002 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2Rh2Pb
Alex-ID
agm002952002
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.09
ų
Cell a
3.9031
Å
Cell b
3.9031
Å
Cell c
7.7355
Å
α angle
75.39
°
β angle
75.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Rh2Pb
Pb
1.00 · 20.0%
Rh
2.00 · 40.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3913
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-36.7777
eV
Raw total energy
-36.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1105
eV
DOS at Fermi level
4.7915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

ZrRh Pb

Computed at

2017-11-11 16:48:07

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: agm002952002).

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 agm002952002
data_agm002952002
_cell_length_a     3.90310
_cell_length_b     3.90310
_cell_length_c     7.73551
_cell_angle_alpha  75.38725
_cell_angle_beta   75.38725
_cell_angle_gamma  90.00000
_cell_volume       110.08871
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.37419 0.37419 0.25162 1.00000
  Zr2 Zr 0.62581 0.62581 0.74838 1.00000
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