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Tb5Pb4N

Alexandria ALEX

Alex-ID: agm003661006 · Space group: I4 (#79)

Basic Information

Formula
Tb5Pb4N
Alex-ID
agm003661006
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
276.05
ų
Cell a
6.1858
Å
Cell b
7.3616
Å
Cell c
7.3616
Å
α angle
79.83
°
β angle
65.16
°
γ angle
65.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pb4N
Tb
5.00 · 50.0%
Pb
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-0.5961
eV/atom
Corrected total energy
-51.9082
eV
Raw total energy
-51.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
5.3724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_223_spg107

Decomposition

TbPb Tb2PbN

Computed at

2022-04-07 15:52:13.125089

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: agm003661006).

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 agm003661006
data_agm003661006
_cell_length_a     6.18584
_cell_length_b     7.36156
_cell_length_c     7.36156
_cell_angle_alpha  79.83277
_cell_angle_beta   65.15626
_cell_angle_gamma  65.15626
_cell_volume       276.05151
_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 0.88834 0.33973 0.88140 1.00000
  Tb2 Tb 0.22807 0.88140 0.66027 1.00000
  Tb3 Tb 0.76974 0.11860 0.33973 1.00000
  Tb4 Tb 0.10947 0.66027 0.11860 1.00000
  Tb5 Tb 0.43776 0.00000 0.00000 1.00000
  Pb1 Pb 0.44297 0.39435 0.72950 1.00000
  Pb2 Pb 0.83732 0.72950 0.60565 1.00000
  Pb3 Pb 0.17247 0.27050 0.39435 1.00000
  Pb4 Pb 0.56683 0.60565 0.27050 1.00000
  N1 N 0.05733 1.00000 1.00000 1.00000
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