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Na3Pm(DyS3)2

Alexandria ALEX

Alex-ID: agm004642016 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pm(DyS3)2
Alex-ID
agm004642016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.25
ų
Cell a
6.9684
Å
Cell b
6.9684
Å
Cell c
7.0804
Å
α angle
99.44
°
β angle
99.44
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pm(DyS3)2
Na
3.00 · 25.0%
Pm
1.00 · 8.3%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.1661
eV/atom
Corrected total energy
-68.6731
eV
Raw total energy
-64.6924
eV

Electronic Structure

Indirect band gap
2.3636
eV
Direct band gap
2.5865
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaPmS2 NaDyS2

Computed at

2022-06-27 23:48:53.171262

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: agm004642016).

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 agm004642016
data_agm004642016
_cell_length_a     6.96838
_cell_length_b     6.96838
_cell_length_c     7.08037
_cell_angle_alpha  99.44453
_cell_angle_beta   99.44453
_cell_angle_gamma  120.00089
_cell_volume       281.25482
_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 0.16644 0.83356 0.50000 1.00000
  Na2 Na 0.83356 0.16644 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33324 0.66676 0.00000 1.00000
  Dy2 Dy 0.66676 0.33324 0.00000 1.00000
  S1 S 0.92391 0.58397 0.77197 1.00000
  S2 S 0.73627 0.73627 0.22878 1.00000
  S3 S 0.07609 0.41603 0.22803 1.00000
  S4 S 0.58397 0.92391 0.77197 1.00000
  S5 S 0.26373 0.26373 0.77122 1.00000
  S6 S 0.41603 0.07609 0.22803 1.00000
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