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PrMg(BiO3)2

Alexandria ALEX

Alex-ID: agm005288682 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
PrMg(BiO3)2
Alex-ID
agm005288682
Elements
4
Sites
20
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
293.72
ų
Cell a
5.8425
Å
Cell b
5.8425
Å
Cell c
8.6047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg(BiO3)2
Pr
2.00 · 10.0%
Mg
2.00 · 10.0%
Bi
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4553
eV/atom
Formation energy
-1.9800
eV/atom
Corrected total energy
-127.3790
eV
Raw total energy
-118.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
10.4487
Total magnetisation
1.9769
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Pr3BiO7 Pr3Bi5O12 Bi4O7 MgO

Computed at

2023-05-08 11:26:11.078198

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: agm005288682).

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 agm005288682
data_agm005288682
_cell_length_a     5.84253
_cell_length_b     5.84253
_cell_length_c     8.60471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.72346
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.75000 1.00000
  Bi2 Bi 0.00000 0.50000 0.75000 1.00000
  Bi3 Bi 0.50000 0.00000 0.25000 1.00000
  Bi4 Bi 0.00000 0.50000 0.25000 1.00000
  O1 O 0.50000 0.50000 0.73369 1.00000
  O2 O 0.00000 0.00000 0.76631 1.00000
  O3 O 0.50000 0.50000 0.26631 1.00000
  O4 O 0.00000 0.00000 0.23369 1.00000
  O5 O 0.63249 0.16661 0.50000 1.00000
  O6 O 0.36751 0.83339 0.50000 1.00000
  O7 O 0.83339 0.63249 0.50000 1.00000
  O8 O 0.16661 0.36751 0.50000 1.00000
  O9 O 0.86751 0.66661 0.00000 1.00000
  O10 O 0.13249 0.33339 0.00000 1.00000
  O11 O 0.66661 0.13249 0.00000 1.00000
  O12 O 0.33339 0.86751 0.00000 1.00000
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