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PrZr(B2Ru3)2

Alexandria ALEX

Alex-ID: agm022091237 · Space group: Pmmm (#47)

Basic Information

Formula
PrZr(B2Ru3)2
Alex-ID
agm022091237
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.28
ų
Cell a
3.0031
Å
Cell b
5.5593
Å
Cell c
9.5402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZr(B2Ru3)2
Pr
1.00 · 8.3%
Zr
1.00 · 8.3%
B
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.4381
eV/atom
Corrected total energy
-100.9543
eV
Raw total energy
-100.9543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

Zr3B2Ru5 Pr(BRu)4 Pr(BRu)2 Ru

Computed at

2025-01-17 17:07:39

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: agm022091237).

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 agm022091237
data_agm022091237
_cell_length_a     3.00313
_cell_length_b     5.55932
_cell_length_c     9.54024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.27784
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.83149 1.00000
  B2 B 0.00000 0.50000 0.33301 1.00000
  B3 B 0.00000 0.50000 0.66699 1.00000
  B4 B 0.00000 0.00000 0.16851 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.26012 0.76140 1.00000
  Ru4 Ru 0.50000 0.73988 0.23860 1.00000
  Ru5 Ru 0.50000 0.73988 0.76140 1.00000
  Ru6 Ru 0.50000 0.26012 0.23860 1.00000
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