Navigation

HEAS Data Platform · Materials Science Database

Ac3PrBi12

Alexandria ALEX

Alex-ID: agm045562124 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac3PrBi12
Alex-ID
agm045562124
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
525.86
ų
Cell a
5.1060
Å
Cell b
5.1060
Å
Cell c
20.1697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PrBi12
Ac
3.00 · 18.8%
Pr
1.00 · 6.3%
Bi
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.5166
eV/atom
Corrected total energy
-71.9463
eV
Raw total energy
-71.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

PrBi2 Ac4PrBi15 Bi

Computed at

2024-11-01 02:02:57.484618

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: agm045562124).

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 agm045562124
data_agm045562124
_cell_length_a     5.10605
_cell_length_b     5.10605
_cell_length_c     20.16968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.85798
_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
  Ac1 Ac 0.50000 0.50000 0.24752 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.75248 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.24614 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.00000 0.00000 0.75386 1.00000
  Bi5 Bi 0.00000 0.50000 0.11967 1.00000
  Bi6 Bi 0.00000 0.50000 0.37320 1.00000
  Bi7 Bi 0.00000 0.50000 0.62680 1.00000
  Bi8 Bi 0.00000 0.50000 0.88033 1.00000
  Bi9 Bi 0.50000 0.00000 0.11967 1.00000
  Bi10 Bi 0.50000 0.00000 0.37320 1.00000
  Bi11 Bi 0.50000 0.00000 0.62680 1.00000
  Bi12 Bi 0.50000 0.00000 0.88033 1.00000
Get direct link