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ZrPaRh2

Alexandria ALEX

Alex-ID: agm005690048 · Space group: Cmcm (#63)

Basic Information

Formula
ZrPaRh2
Alex-ID
agm005690048
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.56
ų
Cell a
4.7993
Å
Cell b
5.7272
Å
Cell c
7.0567
Å
α angle
128.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaRh2
Zr
2.00 · 25.0%
Pa
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.7090
eV/atom
Corrected total energy
-71.1711
eV
Raw total energy
-71.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
10.2934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3071_spg6

Decomposition

ZrPaRh2

Computed at

2023-07-13 20:06:13.810006

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: agm005690048).

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 agm005690048
data_agm005690048
_cell_length_a     4.79929
_cell_length_b     5.72722
_cell_length_c     7.05671
_cell_angle_alpha  128.13697
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.56051
_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 0.25000 0.21131 0.10611 1.00000
  Zr2 Zr 0.75000 0.78869 0.89389 1.00000
  Pa1 Pa 0.75000 0.66034 0.33032 1.00000
  Pa2 Pa 0.25000 0.33966 0.66968 1.00000
  Rh1 Rh 0.25000 0.78902 0.18707 1.00000
  Rh2 Rh 0.75000 0.21098 0.81293 1.00000
  Rh3 Rh 0.75000 0.20992 0.39685 1.00000
  Rh4 Rh 0.25000 0.79008 0.60315 1.00000
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