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Tm8P3Pb4N

Alexandria ALEX

Alex-ID: agm004736739 · Space group: R-3m (#166)

Basic Information

Formula
Tm8P3Pb4N
Alex-ID
agm004736739
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
388.77
ų
Cell a
7.5746
Å
Cell b
8.9621
Å
Cell c
7.5772
Å
α angle
115.02
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8P3Pb4N
Tm
8.00 · 50.0%
P
3.00 · 18.8%
Pb
4.00 · 25.0%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-1.0388
eV/atom
Corrected total energy
-91.4076
eV
Raw total energy
-91.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0793
eV
DOS at Fermi level
5.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Tm5PPb3 TmP TmN Pb

Computed at

2023-02-05 00:42:04.796548

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: agm004736739).

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 agm004736739
data_agm004736739
_cell_length_a     7.57462
_cell_length_b     8.96208
_cell_length_c     7.57717
_cell_angle_alpha  115.02332
_cell_angle_beta   119.98887
_cell_angle_gamma  90.00000
_cell_volume       388.76703
_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 0.21504 0.68162 0.96667 1.00000
  Tm2 Tm 0.21516 0.68169 0.43032 1.00000
  Tm3 Tm 0.26790 0.30381 0.53581 1.00000
  Tm4 Tm 0.75162 0.68162 0.96667 1.00000
  Tm5 Tm 0.24838 0.31838 0.03333 1.00000
  Tm6 Tm 0.73210 0.69619 0.46419 1.00000
  Tm7 Tm 0.78484 0.31831 0.56968 1.00000
  Tm8 Tm 0.78496 0.31838 0.03333 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
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