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Pm2SmSe4

Alexandria ALEX

Alex-ID: agm005919086 · Space group: C2/m (#12)

Basic Information

Formula
Pm2SmSe4
Alex-ID
agm005919086
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.03
ų
Cell a
4.2158
Å
Cell b
7.3953
Å
Cell c
8.2060
Å
α angle
118.94
°
β angle
104.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmSe4
Pm
2.00 · 28.6%
Sm
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-1.8267
eV/atom
Corrected total energy
-40.9738
eV
Raw total energy
-40.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_690_spg12

Decomposition

Pm2(SmSe2)3 Pm2Se3

Computed at

2023-10-15 21:35:38

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: agm005919086).

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 agm005919086
data_agm005919086
_cell_length_a     4.21577
_cell_length_b     7.39531
_cell_length_c     8.20596
_cell_angle_alpha  118.93992
_cell_angle_beta   104.88456
_cell_angle_gamma  90.00000
_cell_volume       214.02737
_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 0.27062 0.26239 0.54125 1.00000
  Pm2 Pm 0.72938 0.73761 0.45875 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.12275 0.80808 0.24550 1.00000
  Se2 Se 0.87725 0.19192 0.75450 1.00000
  Se3 Se 0.36301 0.72548 0.72603 1.00000
  Se4 Se 0.63699 0.27452 0.27397 1.00000
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