Navigation

HEAS Data Platform · Materials Science Database

Tm3PbSe2

Alexandria ALEX

Alex-ID: agm005646519 · Space group: Immm (#71)

Basic Information

Formula
Tm3PbSe2
Alex-ID
agm005646519
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.90
ų
Cell a
4.1771
Å
Cell b
5.9010
Å
Cell c
7.1797
Å
α angle
114.26
°
β angle
106.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3PbSe2
Tm
3.00 · 50.0%
Pb
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-1.2664
eV/atom
Corrected total energy
-31.7025
eV
Raw total energy
-31.7025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Tm3Se4 Tm5Pb3Se Tm5Se6

Computed at

2023-08-24 20:52:43.102611

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: agm005646519).

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 agm005646519
data_agm005646519
_cell_length_a     4.17713
_cell_length_b     5.90098
_cell_length_c     7.17968
_cell_angle_alpha  114.26455
_cell_angle_beta   106.91712
_cell_angle_gamma  90.00001
_cell_volume       152.89957
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.17403 0.17424 0.34847 1.00000
  Tm3 Tm 0.82597 0.82576 0.65153 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.16450 0.66484 0.32969 1.00000
  Se2 Se 0.83550 0.33516 0.67031 1.00000
Get direct link