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Ba2TmPbS5

Alexandria ALEX

Alex-ID: agm005159879 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2TmPbS5
Alex-ID
agm005159879
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
498.70
ų
Cell a
4.2308
Å
Cell b
9.1925
Å
Cell c
13.1764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TmPbS5
Ba
4.00 · 22.2%
Tm
2.00 · 11.1%
Pb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.9342
eV/atom
Corrected total energy
-100.1407
eV
Raw total energy
-93.5061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

BaPbS2 BaS2 Ba(TmS2)2

Computed at

2023-01-19 13:53:29.546939

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: agm005159879).

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 agm005159879
data_agm005159879
_cell_length_a     4.23083
_cell_length_b     9.19252
_cell_length_c     13.17637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.30433
_cell_volume       498.70166
_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 0.85816 0.71632 0.80563 1.00000
  Ba2 Ba 0.11290 0.22579 0.68361 1.00000
  Ba3 Ba 0.14184 0.28368 0.30563 1.00000
  Ba4 Ba 0.88710 0.77421 0.18361 1.00000
  Tm1 Tm 0.78740 0.57480 0.51669 1.00000
  Tm2 Tm 0.21260 0.42520 0.01669 1.00000
  Pb1 Pb 0.53301 0.06602 0.95415 1.00000
  Pb2 Pb 0.46699 0.93398 0.45415 1.00000
  S1 S 0.35996 0.71992 0.99819 1.00000
  S2 S 0.68330 0.36661 0.88068 1.00000
  S3 S 0.48995 0.97989 0.76305 1.00000
  S4 S 0.28442 0.56884 0.64878 1.00000
  S5 S 0.94098 0.88196 0.57318 1.00000
  S6 S 0.64004 0.28008 0.49819 1.00000
  S7 S 0.31670 0.63339 0.38068 1.00000
  S8 S 0.51005 0.02011 0.26305 1.00000
  S9 S 0.71558 0.43116 0.14878 1.00000
  S10 S 0.05902 0.11804 0.07318 1.00000
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