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BaSm2ZnS5

Alexandria ALEX

Alex-ID: agm005176583 · Space group: I4/mcm (#140)

Basic Information

Formula
BaSm2ZnS5
Alex-ID
agm005176583
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
420.13
ų
Cell a
7.8388
Å
Cell b
7.8388
Å
Cell c
8.8018
Å
α angle
116.44
°
β angle
116.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm2ZnS5
Ba
2.00 · 11.1%
Sm
4.00 · 22.2%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-2.1503
eV/atom
Corrected total energy
-105.2750
eV
Raw total energy
-98.6404
eV

Electronic Structure

Indirect band gap
1.1134
eV
Direct band gap
1.1134
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_389_spg140

Decomposition

Ba(SmS2)2 ZnS

Computed at

2023-01-19 13:52:59.119429

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: agm005176583).

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 agm005176583
data_agm005176583
_cell_length_a     7.83883
_cell_length_b     7.83883
_cell_length_c     8.80182
_cell_angle_alpha  116.44229
_cell_angle_beta   116.44229
_cell_angle_gamma  90.00000
_cell_volume       420.13211
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.16184 0.33816 0.00000 1.00000
  Sm2 Sm 0.66184 0.16184 1.00000 1.00000
  Sm3 Sm 0.33816 0.83816 0.00000 1.00000
  Sm4 Sm 0.83816 0.66184 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  S1 S 0.98335 0.48335 0.26390 1.00000
  S2 S 0.71945 0.21945 0.73610 1.00000
  S3 S 0.01665 0.51665 0.73610 1.00000
  S4 S 0.21945 0.01665 0.73610 1.00000
  S5 S 0.51665 0.71945 0.73610 1.00000
  S6 S 0.78055 0.98335 0.26390 1.00000
  S7 S 0.48335 0.28055 0.26390 1.00000
  S8 S 0.28055 0.78055 0.26390 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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