Navigation

HEAS Data Platform · Materials Science Database

Pm4Bi3O4

Alexandria ALEX

Alex-ID: agm005706407 · Space group: Amm2 (#38)

Basic Information

Formula
Pm4Bi3O4
Alex-ID
agm005706407
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
256.53
ų
Cell a
3.9376
Å
Cell b
7.5993
Å
Cell c
8.8759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Bi3O4
Pm
4.00 · 36.4%
Bi
3.00 · 27.3%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-2.5623
eV/atom
Corrected total energy
-78.6636
eV
Raw total energy
-75.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

Pm2BiO2 Bi

Computed at

2023-06-29 21:38:30.647288

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: agm005706407).

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 agm005706407
data_agm005706407
_cell_length_a     3.93764
_cell_length_b     7.59930
_cell_length_c     8.87591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.01541
_cell_volume       256.52794
_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
  Pm1 Pm 0.66818 0.33636 0.75987 1.00000
  Pm2 Pm 0.66818 0.33636 0.24013 1.00000
  Pm3 Pm 0.02987 0.05974 0.50000 1.00000
  Pm4 Pm 0.01351 0.02701 0.00000 1.00000
  Bi1 Bi 0.36206 0.72411 0.32874 1.00000
  Bi2 Bi 0.36206 0.72411 0.67126 1.00000
  Bi3 Bi 0.31336 0.62672 0.00000 1.00000
  O1 O 0.61376 0.22752 0.50000 1.00000
  O2 O 0.59054 0.18108 0.00000 1.00000
  O3 O 0.08849 0.17697 0.75507 1.00000
  O4 O 0.08849 0.17697 0.24493 1.00000
Get direct link