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Tm3SbPbS

Alexandria ALEX

Alex-ID: agm005039366 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm3SbPbS
Alex-ID
agm005039366
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
381.95
ų
Cell a
4.1275
Å
Cell b
9.0911
Å
Cell c
10.1823
Å
α angle
91.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3SbPbS
Tm
6.00 · 50.0%
Sb
2.00 · 16.7%
Pb
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-1.0476
eV/atom
Corrected total energy
-63.3165
eV
Raw total energy
-61.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1255
eV
DOS at Fermi level
2.9542
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_455_spg11

Decomposition

Tm5S6 Tm5Pb3S TmSb Pb

Computed at

2022-07-07 14:51:18.426179

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: agm005039366).

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 agm005039366
data_agm005039366
_cell_length_a     4.12748
_cell_length_b     9.09107
_cell_length_c     10.18232
_cell_angle_alpha  91.44755
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.95191
_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
  Tm1 Tm 0.25000 0.86354 0.58565 1.00000
  Tm2 Tm 0.75000 0.85678 0.14752 1.00000
  Tm3 Tm 0.75000 0.38442 0.11767 1.00000
  Tm4 Tm 0.75000 0.13646 0.41435 1.00000
  Tm5 Tm 0.25000 0.61558 0.88233 1.00000
  Tm6 Tm 0.25000 0.14322 0.85248 1.00000
  Sb1 Sb 0.25000 0.61722 0.17910 1.00000
  Sb2 Sb 0.75000 0.38278 0.82090 1.00000
  Pb1 Pb 0.75000 0.86949 0.82627 1.00000
  Pb2 Pb 0.25000 0.13051 0.17373 1.00000
  S1 S 0.25000 0.15039 0.57628 1.00000
  S2 S 0.75000 0.84961 0.42372 1.00000
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