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Pr3(B3Ir4)2

Alexandria ALEX

Alex-ID: agm008197834 · Space group: Fmmm (#69)

Basic Information

Formula
Pr3(B3Ir4)2
Alex-ID
agm008197834
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
243.72
ų
Cell a
10.0438
Å
Cell b
9.1485
Å
Cell c
5.7302
Å
α angle
81.41
°
β angle
64.24
°
γ angle
34.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(B3Ir4)2
Pr
3.00 · 17.6%
B
6.00 · 35.3%
Ir
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.6570
eV/atom
Corrected total energy
-136.4733
eV
Raw total energy
-136.4733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5777
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

Pr2B4Ir5 PrIr3 Pr2(B2Ir3)3

Computed at

2024-09-25 15:42:18.001485

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: agm008197834).

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 agm008197834
data_agm008197834
_cell_length_a     10.04384
_cell_length_b     9.14853
_cell_length_c     5.73022
_cell_angle_alpha  81.41432
_cell_angle_beta   64.24395
_cell_angle_gamma  34.34173
_cell_volume       243.71831
_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 0.00000 1.00000
  Pr2 Pr 0.81730 0.81730 0.18270 1.00000
  Pr3 Pr 0.18270 0.18270 0.81730 1.00000
  B1 B 0.48461 0.17006 0.82994 1.00000
  B2 B 0.51539 0.82994 0.17006 1.00000
  B3 B 0.82994 0.51539 0.48461 1.00000
  B4 B 0.66780 0.33220 0.66780 1.00000
  B5 B 0.17006 0.48461 0.51539 1.00000
  B6 B 0.33220 0.66780 0.33220 1.00000
  Ir1 Ir 0.58765 0.58765 0.41235 1.00000
  Ir2 Ir 0.91468 0.91468 0.58532 1.00000
  Ir3 Ir 0.41468 0.41468 0.08532 1.00000
  Ir4 Ir 0.58532 0.58532 0.91468 1.00000
  Ir5 Ir 0.41235 0.41235 0.58765 1.00000
  Ir6 Ir 0.25000 0.25000 0.25000 1.00000
  Ir7 Ir 0.08532 0.08532 0.41468 1.00000
  Ir8 Ir 0.75000 0.75000 0.75000 1.00000
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