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Pr3Be2Ir3

Alexandria ALEX

Alex-ID: agm009974784 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3Be2Ir3
Alex-ID
agm009974784
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
321.09
ų
Cell a
5.8428
Å
Cell b
5.8428
Å
Cell c
14.1837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Be2Ir3
Pr
6.00 · 37.5%
Be
4.00 · 25.0%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.5226
eV/atom
Corrected total energy
-105.1365
eV
Raw total energy
-105.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
7.0566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_119_spg63

Decomposition

PrBe2Ir3 Pr5Ir3 Be2Ir

Computed at

2024-03-03 02:28:52.222765

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: agm009974784).

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 agm009974784
data_agm009974784
_cell_length_a     5.84285
_cell_length_b     5.84285
_cell_length_c     14.18368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.46152
_cell_volume       321.09386
_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 0.07791 0.92209 0.89190 1.00000
  Pr2 Pr 0.92209 0.07791 0.39190 1.00000
  Pr3 Pr 0.07791 0.92209 0.60810 1.00000
  Pr4 Pr 0.92209 0.07791 0.10810 1.00000
  Pr5 Pr 0.36504 0.63496 0.75000 1.00000
  Pr6 Pr 0.63496 0.36504 0.25000 1.00000
  Be1 Be 0.21512 0.78488 0.40348 1.00000
  Be2 Be 0.78488 0.21512 0.90348 1.00000
  Be3 Be 0.21512 0.78488 0.09652 1.00000
  Be4 Be 0.78488 0.21512 0.59652 1.00000
  Ir1 Ir 0.34045 0.65955 0.96142 1.00000
  Ir2 Ir 0.65955 0.34045 0.46142 1.00000
  Ir3 Ir 0.34045 0.65955 0.53858 1.00000
  Ir4 Ir 0.65955 0.34045 0.03858 1.00000
  Ir5 Ir 0.67378 0.32622 0.75000 1.00000
  Ir6 Ir 0.32622 0.67378 0.25000 1.00000
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