Navigation

HEAS Data Platform · Materials Science Database

Pr3MnBi3

Alexandria ALEX

Alex-ID: agm012716680 · Space group: R-3 (#148)

Basic Information

Formula
Pr3MnBi3
Alex-ID
agm012716680
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
497.82
ų
Cell a
8.4809
Å
Cell b
8.4809
Å
Cell c
8.4809
Å
α angle
67.21
°
β angle
67.21
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3MnBi3
Pr
6.00 · 42.9%
Mn
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3907
eV/atom
Formation energy
-0.4307
eV/atom
Corrected total energy
-76.3580
eV
Raw total energy
-76.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5197
Total magnetisation
7.5109
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Mn PrBi

Computed at

2024-06-24 11:45:52.116657

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: agm012716680).

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 agm012716680
data_agm012716680
_cell_length_a     8.48092
_cell_length_b     8.48092
_cell_length_c     8.48092
_cell_angle_alpha  67.20597
_cell_angle_beta   67.20597
_cell_angle_gamma  67.20597
_cell_volume       497.81980
_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 0.61167 0.30559 0.85327 1.00000
  Pr2 Pr 0.30559 0.85327 0.61167 1.00000
  Pr3 Pr 0.85327 0.61167 0.30559 1.00000
  Pr4 Pr 0.14673 0.38833 0.69441 1.00000
  Pr5 Pr 0.69441 0.14673 0.38833 1.00000
  Pr6 Pr 0.38833 0.69441 0.14673 1.00000
  Mn1 Mn 0.71461 0.71461 0.71461 1.00000
  Mn2 Mn 0.28539 0.28539 0.28539 1.00000
  Bi1 Bi 0.79077 0.45216 0.02749 1.00000
  Bi2 Bi 0.02749 0.79077 0.45216 1.00000
  Bi3 Bi 0.45216 0.02749 0.79077 1.00000
  Bi4 Bi 0.54784 0.97251 0.20923 1.00000
  Bi5 Bi 0.97251 0.20923 0.54784 1.00000
  Bi6 Bi 0.20923 0.54784 0.97251 1.00000
Get direct link