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BaPm2SeO8

Alexandria ALEX

Alex-ID: agm004900575 · Space group: P-1 (#2)

Basic Information

Formula
BaPm2SeO8
Alex-ID
agm004900575
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.02
ų
Cell a
5.5052
Å
Cell b
5.5391
Å
Cell c
7.0255
Å
α angle
98.58
°
β angle
74.09
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPm2SeO8
Ba
1.00 · 8.3%
Pm
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-2.5733
eV/atom
Corrected total energy
-85.4596
eV
Raw total energy
-79.8412
eV

Electronic Structure

Indirect band gap
1.8993
eV
Direct band gap
2.2299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_979_spg2

Decomposition

PmO2 BaSeO4

Computed at

2023-01-07 20:34:23.479638

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: agm004900575).

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 agm004900575
data_agm004900575
_cell_length_a     5.50516
_cell_length_b     5.53914
_cell_length_c     7.02548
_cell_angle_alpha  98.58343
_cell_angle_beta   74.08731
_cell_angle_gamma  108.40758
_cell_volume       195.02167
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.33937 0.58293 0.83212 1.00000
  Pm2 Pm 0.66063 0.41707 0.16788 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06586 0.76129 0.12399 1.00000
  O2 O 0.73211 0.73312 0.91806 1.00000
  O3 O 0.77061 0.06628 0.22175 1.00000
  O4 O 0.93414 0.23871 0.87601 1.00000
  O5 O 0.26789 0.26688 0.08194 1.00000
  O6 O 0.22939 0.93372 0.77825 1.00000
  O7 O 0.51533 0.63642 0.48208 1.00000
  O8 O 0.48467 0.36358 0.51792 1.00000
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