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Ba2PmSe3

Alexandria ALEX

Alex-ID: agm003418095 · Space group: Immm (#71)

Basic Information

Formula
Ba2PmSe3
Alex-ID
agm003418095
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.81
ų
Cell a
4.3691
Å
Cell b
5.5625
Å
Cell c
9.4436
Å
α angle
107.13
°
β angle
103.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PmSe3
Ba
2.00 · 33.3%
Pm
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-1.7832
eV/atom
Corrected total energy
-29.7671
eV
Raw total energy
-29.7671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
1.5897
Total magnetisation
0.1505
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

PmSe BaSe

Computed at

2022-02-14 12:16:58.492223

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: agm003418095).

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 agm003418095
data_agm003418095
_cell_length_a     4.36912
_cell_length_b     5.56247
_cell_length_c     9.44364
_cell_angle_alpha  107.12809
_cell_angle_beta   103.37517
_cell_angle_gamma  90.00000
_cell_volume       212.80819
_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 0.64975 0.64975 0.29949 1.00000
  Ba2 Ba 0.35025 0.35025 0.70051 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.83503 0.83503 0.67006 1.00000
  Se3 Se 0.16497 0.16497 0.32994 1.00000
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