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PrB4(IrOs)2

Alexandria ALEX

Alex-ID: agm005245847 · Space group: P4_2 (#77)

Basic Information

Formula
PrB4(IrOs)2
Alex-ID
agm005245847
Elements
4
Sites
18
Space group
P4_2 (#77)
Crystal system
tetragonal
Volume
235.55
ų
Cell a
7.6678
Å
Cell b
7.6678
Å
Cell c
4.0063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrB4(IrOs)2
Pr
2.00 · 11.1%
B
8.00 · 44.4%
Ir
4.00 · 22.2%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.4777
eV/atom
Corrected total energy
-151.9494
eV
Raw total energy
-151.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.9112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_78_spg77

Decomposition

Pr(BIr)2 BOs

Computed at

2023-05-07 12:15:24.158997

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: agm005245847).

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 agm005245847
data_agm005245847
_cell_length_a     7.66776
_cell_length_b     7.66776
_cell_length_c     4.00632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.54923
_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 0.50000 0.24283 1.00000
  Pr2 Pr 0.50000 0.00000 0.74283 1.00000
  B1 B 0.78517 0.16189 0.36260 1.00000
  B2 B 0.21483 0.83811 0.36260 1.00000
  B3 B 0.83811 0.78517 0.86260 1.00000
  B4 B 0.16189 0.21483 0.86260 1.00000
  B5 B 0.72295 0.33839 0.64272 1.00000
  B6 B 0.27705 0.66161 0.64272 1.00000
  B7 B 0.66161 0.72295 0.14272 1.00000
  B8 B 0.33839 0.27705 0.14272 1.00000
  Ir1 Ir 0.39055 0.65564 0.13845 1.00000
  Ir2 Ir 0.60945 0.34436 0.13845 1.00000
  Ir3 Ir 0.34436 0.39055 0.63845 1.00000
  Ir4 Ir 0.65564 0.60945 0.63845 1.00000
  Os1 Os 0.10806 0.85432 0.85982 1.00000
  Os2 Os 0.89194 0.14568 0.85982 1.00000
  Os3 Os 0.14568 0.10806 0.35982 1.00000
  Os4 Os 0.85432 0.89194 0.35982 1.00000
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