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Ba3PmO4

Alexandria ALEX

Alex-ID: agm003555871 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ba3PmO4
Alex-ID
agm003555871
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
391.21
ų
Cell a
5.6172
Å
Cell b
7.7559
Å
Cell c
8.9796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PmO4
Ba
6.00 · 37.5%
Pm
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-2.8942
eV/atom
Corrected total energy
-107.0111
eV
Raw total energy
-101.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.9979
Total magnetisation
1.8565
μB

Additional Information

Prototype ID

AB3C4_358_spg31

Decomposition

BaPm2O4 Ba BaO

Computed at

2022-03-22 21:21:38.263536

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: agm003555871).

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 agm003555871
data_agm003555871
_cell_length_a     5.61722
_cell_length_b     7.75594
_cell_length_c     8.97956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.21031
_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
  Ba1 Ba 0.55355 0.83791 0.00000 1.00000
  Ba2 Ba 0.05483 0.66189 0.24693 1.00000
  Ba3 Ba 0.55483 0.33811 0.25307 1.00000
  Ba4 Ba 0.05355 0.16209 0.50000 1.00000
  Ba5 Ba 0.55483 0.33811 0.74693 1.00000
  Ba6 Ba 0.05483 0.66189 0.75307 1.00000
  Pm1 Pm 0.02913 0.17559 0.00000 1.00000
  Pm2 Pm 0.52913 0.82441 0.50000 1.00000
  O1 O 0.06617 0.88231 0.00000 1.00000
  O2 O 0.62705 0.16981 0.00000 1.00000
  O3 O 0.06486 0.30361 0.22786 1.00000
  O4 O 0.56486 0.69639 0.27214 1.00000
  O5 O 0.12705 0.83019 0.50000 1.00000
  O6 O 0.56617 0.11769 0.50000 1.00000
  O7 O 0.56486 0.69639 0.72786 1.00000
  O8 O 0.06486 0.30361 0.77214 1.00000
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