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Tm5Pb3Se

Alexandria ALEX

Alex-ID: agm050142863 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tm5Pb3Se
Alex-ID
agm050142863
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
477.11
ų
Cell a
9.0737
Å
Cell b
9.0737
Å
Cell c
6.6914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Pb3Se
Tm
10.00 · 55.6%
Pb
6.00 · 33.3%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8278
eV/atom
Corrected total energy
-88.8461
eV
Raw total energy
-88.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Tm5Pb3Se

Computed at

2024-12-20 12:39:12

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: agm050142863).

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 agm050142863
data_agm050142863
_cell_length_a     9.07369
_cell_length_b     9.07369
_cell_length_c     6.69143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       477.10901
_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 0.66667 0.33333 0.00000 1.00000
  Tm2 Tm 0.33333 0.66667 0.00000 1.00000
  Tm3 Tm 0.33333 0.66667 0.50000 1.00000
  Tm4 Tm 0.66667 0.33333 0.50000 1.00000
  Tm5 Tm 0.74879 0.74879 0.75000 1.00000
  Tm6 Tm 0.25121 0.00000 0.75000 1.00000
  Tm7 Tm 0.00000 0.25121 0.75000 1.00000
  Tm8 Tm 0.25121 0.25121 0.25000 1.00000
  Tm9 Tm 0.74879 0.00000 0.25000 1.00000
  Tm10 Tm 0.00000 0.74879 0.25000 1.00000
  Pb1 Pb 0.39506 0.39506 0.75000 1.00000
  Pb2 Pb 0.60494 0.00000 0.75000 1.00000
  Pb3 Pb 0.00000 0.60494 0.75000 1.00000
  Pb4 Pb 0.60494 0.60494 0.25000 1.00000
  Pb5 Pb 0.39506 0.00000 0.25000 1.00000
  Pb6 Pb 0.00000 0.39506 0.25000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
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