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Pr3B2C3

Alexandria ALEX

Alex-ID: agm003330751 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3B2C3
Alex-ID
agm003330751
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.55
ų
Cell a
2.9855
Å
Cell b
5.4996
Å
Cell c
15.2221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3B2C3
Pr
6.00 · 37.5%
B
4.00 · 25.0%
C
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3864
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-109.2740
eV
Raw total energy
-109.2740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_121_spg63

Decomposition

Pr2BC Pr2BC2 Pr(BC)2

Computed at

2022-01-22 15:34:18.717129

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: agm003330751).

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 agm003330751
data_agm003330751
_cell_length_a     2.98549
_cell_length_b     5.49963
_cell_length_c     15.22212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.74919
_cell_volume       240.55060
_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 0.87681 0.75361 0.39700 1.00000
  Pr2 Pr 0.12319 0.24639 0.89700 1.00000
  Pr3 Pr 0.87681 0.75361 0.10300 1.00000
  Pr4 Pr 0.12319 0.24639 0.60300 1.00000
  Pr5 Pr 0.62859 0.25718 0.25000 1.00000
  Pr6 Pr 0.37141 0.74282 0.75000 1.00000
  B1 B 0.86139 0.72278 0.91473 1.00000
  B2 B 0.13861 0.27722 0.41473 1.00000
  B3 B 0.86139 0.72278 0.58527 1.00000
  B4 B 0.13861 0.27722 0.08527 1.00000
  C1 C 0.61731 0.23462 0.42808 1.00000
  C2 C 0.38269 0.76538 0.92808 1.00000
  C3 C 0.61731 0.23462 0.07192 1.00000
  C4 C 0.38269 0.76538 0.57192 1.00000
  C5 C 0.35567 0.71133 0.25000 1.00000
  C6 C 0.64433 0.28867 0.75000 1.00000
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