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Tb3PbSe2

Alexandria ALEX

Alex-ID: agm014259384 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tb3PbSe2
Alex-ID
agm014259384
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
643.32
ų
Cell a
5.9995
Å
Cell b
8.4897
Å
Cell c
12.6306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PbSe2
Tb
12.00 · 50.0%
Pb
4.00 · 16.7%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.3578
eV/atom
Corrected total energy
-130.9337
eV
Raw total energy
-130.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
6.8020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Tb2Pb5 Tb5Se6 Tb5Pb3Se

Computed at

2025-04-15 09:34:53

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: agm014259384).

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 agm014259384
data_agm014259384
_cell_length_a     5.99945
_cell_length_b     8.48968
_cell_length_c     12.63061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       643.32002
_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
  Tb1 Tb 0.75000 0.63666 0.58803 1.00000
  Tb2 Tb 0.75000 0.13666 0.91197 1.00000
  Tb3 Tb 0.75000 0.61342 0.91383 1.00000
  Tb4 Tb 0.75000 0.11342 0.58617 1.00000
  Tb5 Tb 0.75000 0.62577 0.25109 1.00000
  Tb6 Tb 0.75000 0.12577 0.24891 1.00000
  Tb7 Tb 0.25000 0.87423 0.75109 1.00000
  Tb8 Tb 0.25000 0.37423 0.74891 1.00000
  Tb9 Tb 0.25000 0.88658 0.41383 1.00000
  Tb10 Tb 0.25000 0.38658 0.08617 1.00000
  Tb11 Tb 0.25000 0.86334 0.08803 1.00000
  Tb12 Tb 0.25000 0.36334 0.41197 1.00000
  Pb1 Pb 0.75000 0.87328 0.07837 1.00000
  Pb2 Pb 0.75000 0.37328 0.42163 1.00000
  Pb3 Pb 0.25000 0.62672 0.57837 1.00000
  Pb4 Pb 0.25000 0.12672 0.92163 1.00000
  Se1 Se 0.75000 0.87557 0.75452 1.00000
  Se2 Se 0.75000 0.37557 0.74548 1.00000
  Se3 Se 0.75000 0.87850 0.41542 1.00000
  Se4 Se 0.75000 0.37850 0.08458 1.00000
  Se5 Se 0.25000 0.62150 0.91542 1.00000
  Se6 Se 0.25000 0.12150 0.58458 1.00000
  Se7 Se 0.25000 0.62443 0.25452 1.00000
  Se8 Se 0.25000 0.12443 0.24548 1.00000
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