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Pm2NdErS6

Alexandria ALEX

Alex-ID: agm004960281 · Space group: R3 (#146)

Basic Information

Formula
Pm2NdErS6
Alex-ID
agm004960281
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
271.39
ų
Cell a
7.0815
Å
Cell b
7.0815
Å
Cell c
7.4683
Å
α angle
61.69
°
β angle
61.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdErS6
Pm
2.00 · 20.0%
Nd
1.00 · 10.0%
Er
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-2.4252
eV/atom
Corrected total energy
-67.8533
eV
Raw total energy
-63.8725
eV

Electronic Structure

Indirect band gap
2.4518
eV
Direct band gap
2.5799
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nd(ErS2)3 Pm2S3 PmNdS3

Computed at

2022-08-03 00:44:27.294049

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: agm004960281).

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 agm004960281
data_agm004960281
_cell_length_a     7.08154
_cell_length_b     7.08149
_cell_length_c     7.46834
_cell_angle_alpha  61.69184
_cell_angle_beta   61.69470
_cell_angle_gamma  59.99547
_cell_volume       271.39374
_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 0.52149 0.52145 0.43566 1.00000
  Pm2 Pm 0.01819 0.01826 0.94533 1.00000
  Nd1 Nd 0.81238 0.81241 0.56277 1.00000
  Er1 Er 0.31711 0.31706 0.04873 1.00000
  S1 S 0.60533 0.21150 0.25161 1.00000
  S2 S 0.21142 0.93159 0.25160 1.00000
  S3 S 0.93164 0.60533 0.25165 1.00000
  S4 S 0.41462 0.70642 0.75592 1.00000
  S5 S 0.70642 0.12293 0.75598 1.00000
  S6 S 0.12299 0.41466 0.75596 1.00000
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