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YTmPbS

Alexandria ALEX

Alex-ID: agm005198046 · Space group: R3m (#160)

Basic Information

Formula
YTmPbS
Alex-ID
agm005198046
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
100.32
ų
Cell a
3.7065
Å
Cell b
3.7034
Å
Cell c
8.7041
Å
α angle
89.99
°
β angle
102.33
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmPbS
Y
1.00 · 25.0%
Tm
1.00 · 25.0%
Pb
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-1.2653
eV/atom
Corrected total energy
-23.8316
eV
Raw total energy
-23.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
1.7397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Tm5Pb3S Y5Pb3S Tm5S6 Pb

Computed at

2022-07-10 19:10:28.278220

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: agm005198046).

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 agm005198046
data_agm005198046
_cell_length_a     3.70651
_cell_length_b     3.70339
_cell_length_c     8.70412
_cell_angle_alpha  89.99209
_cell_angle_beta   102.32533
_cell_angle_gamma  119.96379
_cell_volume       100.31995
_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
  Y1 Y 0.99564 0.39595 0.40690 1.00000
  Tm1 Tm 0.27576 0.53573 0.82643 1.00000
  Pb1 Pb 0.13195 0.96392 0.11207 1.00000
  S1 S 0.47454 0.13520 0.62426 1.00000
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