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Pr2Co3Ni(BIr)2

Alexandria ALEX

Alex-ID: agm010818924 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Co3Ni(BIr)2
Alex-ID
agm010818924
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
279.50
ų
Cell a
3.0431
Å
Cell b
8.9428
Å
Cell c
10.2706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Co3Ni(BIr)2
Pr
4.00 · 20.0%
Co
6.00 · 30.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2648
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-139.5670
eV
Raw total energy
-139.5670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
15.9998
Total magnetisation
1.9396
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Pr(Co2B)6 Pr(CoB)2 PrNi4B Pr2NiIr3 Pr(BIr)2

Computed at

2024-05-28 09:12:03.629405

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: agm010818924).

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 agm010818924
data_agm010818924
_cell_length_a     3.04311
_cell_length_b     8.94276
_cell_length_c     10.27056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.50147
_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 0.50000 0.77486 0.36334 1.00000
  Pr2 Pr 0.50000 0.22514 0.63666 1.00000
  Pr3 Pr 0.50000 0.72514 0.86334 1.00000
  Pr4 Pr 0.50000 0.27486 0.13666 1.00000
  Co1 Co 0.00000 0.47802 0.74746 1.00000
  Co2 Co 0.00000 0.52198 0.25254 1.00000
  Co3 Co 0.00000 0.97802 0.75254 1.00000
  Co4 Co 0.00000 0.02198 0.24746 1.00000
  Co5 Co 0.00000 0.00000 0.50000 1.00000
  Co6 Co 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.40111 0.87219 1.00000
  B2 B 0.50000 0.59889 0.12781 1.00000
  B3 B 0.50000 0.09889 0.37219 1.00000
  B4 B 0.50000 0.90111 0.62781 1.00000
  Ir1 Ir 0.00000 0.27711 0.38792 1.00000
  Ir2 Ir 0.00000 0.72289 0.61208 1.00000
  Ir3 Ir 0.00000 0.22289 0.88792 1.00000
  Ir4 Ir 0.00000 0.77711 0.11208 1.00000
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