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Na3Pm2SmS6

Alexandria ALEX

Alex-ID: agm023049802 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pm2SmS6
Alex-ID
agm023049802
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.31
ų
Cell a
9.1598
Å
Cell b
9.1598
Å
Cell c
8.1929
Å
α angle
77.01
°
β angle
77.01
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pm2SmS6
Na
3.00 · 25.0%
Pm
2.00 · 16.7%
Sm
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.1427
eV/atom
Corrected total energy
-68.6593
eV
Raw total energy
-64.6785
eV

Electronic Structure

Indirect band gap
2.2134
eV
Direct band gap
2.3814
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na4Pm3SmS8 Na4PmSm3S8

Computed at

2024-11-10 10:45:23.734309

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: agm023049802).

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 agm023049802
data_agm023049802
_cell_length_a     9.15981
_cell_length_b     9.15981
_cell_length_c     8.19293
_cell_angle_alpha  77.00641
_cell_angle_beta   77.00641
_cell_angle_gamma  25.81847
_cell_volume       291.30506
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.16636 0.16636 0.66702 1.00000
  Na3 Na 0.83364 0.83364 0.33298 1.00000
  Pm1 Pm 0.16658 0.16658 0.16730 1.00000
  Pm2 Pm 0.83342 0.83342 0.83270 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66215 0.66215 0.40763 1.00000
  S2 S 0.32941 0.32941 0.07314 1.00000
  S3 S 0.33785 0.33785 0.59237 1.00000
  S4 S 0.99611 0.99611 0.73857 1.00000
  S5 S 0.00389 0.00389 0.26143 1.00000
  S6 S 0.67059 0.67059 0.92686 1.00000
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