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Ba3Pm3ErS8

Alexandria ALEX

Alex-ID: agm004696972 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Pm3ErS8
Alex-ID
agm004696972
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
430.72
ų
Cell a
8.2627
Å
Cell b
8.2571
Å
Cell c
8.7077
Å
α angle
118.28
°
β angle
90.02
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pm3ErS8
Ba
3.00 · 20.0%
Pm
3.00 · 20.0%
Er
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-2.4169
eV/atom
Corrected total energy
-93.8555
eV
Raw total energy
-88.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
3.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

Ba(PmS2)2 Ba(ErS2)2 PmS BaS

Computed at

2023-02-20 00:05:41.277542

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: agm004696972).

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 agm004696972
data_agm004696972
_cell_length_a     8.26272
_cell_length_b     8.25715
_cell_length_c     8.70769
_cell_angle_alpha  118.27615
_cell_angle_beta   90.01574
_cell_angle_gamma  119.98808
_cell_volume       430.72382
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  S1 S 0.26041 0.52099 0.28138 1.00000
  S2 S 0.73959 0.47901 0.71862 1.00000
  S3 S 0.76903 0.53810 0.29153 1.00000
  S4 S 0.23097 0.46190 0.70847 1.00000
  S5 S 0.76884 0.02256 0.29136 1.00000
  S6 S 0.23116 0.97744 0.70864 1.00000
  S7 S 0.25340 0.02245 0.29141 1.00000
  S8 S 0.74660 0.97755 0.70859 1.00000
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