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Pr3BiC

Alexandria ALEX

Alex-ID: agm005771336 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Pr3BiC
Alex-ID
agm005771336
Elements
3
Sites
20
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
590.00
ų
Cell a
6.9932
Å
Cell b
6.9938
Å
Cell c
12.0633
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3BiC
Pr
12.00 · 60.0%
Bi
4.00 · 20.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.4324
eV/atom
Corrected total energy
-118.4748
eV
Raw total energy
-118.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
9.3767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

Pr5Bi3 Pr PrC

Computed at

2023-07-03 05:26:07.597541

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: agm005771336).

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 agm005771336
data_agm005771336
_cell_length_a     6.99323
_cell_length_b     6.99376
_cell_length_c     12.06333
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94904
_cell_angle_gamma  90.00000
_cell_volume       590.00436
_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 0.16884 0.68731 0.50018 1.00000
  Pr2 Pr 0.33116 0.18731 0.99982 1.00000
  Pr3 Pr 0.83116 0.31269 0.49982 1.00000
  Pr4 Pr 0.66884 0.81269 0.00018 1.00000
  Pr5 Pr 0.99887 0.99905 0.75167 1.00000
  Pr6 Pr 0.50113 0.49905 0.74833 1.00000
  Pr7 Pr 0.00113 0.00095 0.24833 1.00000
  Pr8 Pr 0.49887 0.50095 0.25167 1.00000
  Pr9 Pr 0.68731 0.83114 0.49970 1.00000
  Pr10 Pr 0.81269 0.33114 0.00030 1.00000
  Pr11 Pr 0.31269 0.16886 0.50030 1.00000
  Pr12 Pr 0.18731 0.66886 0.99970 1.00000
  Bi1 Bi 0.99916 0.50144 0.25000 1.00000
  Bi2 Bi 0.50084 0.00144 0.25000 1.00000
  Bi3 Bi 0.00084 0.49856 0.75000 1.00000
  Bi4 Bi 0.49916 0.99856 0.75000 1.00000
  C1 C 0.49972 0.50008 0.05815 1.00000
  C2 C 0.00028 0.00008 0.44185 1.00000
  C3 C 0.50028 0.49992 0.94185 1.00000
  C4 C 0.99972 0.99992 0.55815 1.00000
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