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BaPm(PSe4)2

Alexandria ALEX

Alex-ID: agm004882633 · Space group: P-3 (#147)

Basic Information

Formula
BaPm(PSe4)2
Alex-ID
agm004882633
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
340.78
ų
Cell a
6.3322
Å
Cell b
6.3322
Å
Cell c
9.8137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPm(PSe4)2
Ba
1.00 · 8.3%
Pm
1.00 · 8.3%
P
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.6920
eV/atom
Corrected total energy
-53.7224
eV
Raw total energy
-53.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7240
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

BaPSe3 PmSe2 Se PSe

Computed at

2023-01-06 17:31:27.528217

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: agm004882633).

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 agm004882633
data_agm004882633
_cell_length_a     6.33222
_cell_length_b     6.33222
_cell_length_c     9.81375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       340.78264
_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 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  P1 P 0.66667 0.33333 0.24107 1.00000
  P2 P 0.33333 0.66667 0.75893 1.00000
  Se1 Se 0.33333 0.66667 0.98406 1.00000
  Se2 Se 0.34567 0.37165 0.30478 1.00000
  Se3 Se 0.62835 0.97402 0.30478 1.00000
  Se4 Se 0.66667 0.33333 0.01594 1.00000
  Se5 Se 0.37165 0.02598 0.69522 1.00000
  Se6 Se 0.65433 0.62835 0.69522 1.00000
  Se7 Se 0.97402 0.34567 0.69522 1.00000
  Se8 Se 0.02598 0.65433 0.30478 1.00000
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