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Tb2Pm3N4

Alexandria ALEX

Alex-ID: agm005694857 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Pm3N4
Alex-ID
agm005694857
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
163.91
ų
Cell a
3.5630
Å
Cell b
3.5630
Å
Cell c
14.9079
Å
α angle
90.07
°
β angle
89.93
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3N4
Tb
2.00 · 22.2%
Pm
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.5193
eV/atom
Corrected total energy
-69.0003
eV
Raw total energy
-69.0003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.9315
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm6N5 Pm TbN

Computed at

2023-06-27 19:19:24.250351

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: agm005694857).

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 agm005694857
data_agm005694857
_cell_length_a     3.56295
_cell_length_b     3.56295
_cell_length_c     14.90795
_cell_angle_alpha  90.07004
_cell_angle_beta   89.92995
_cell_angle_gamma  119.99011
_cell_volume       163.91210
_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 0.66722 0.33278 0.81051 1.00000
  Tb2 Tb 0.33278 0.66722 0.18949 1.00000
  Pm1 Pm 0.66553 0.33447 0.38025 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33447 0.66553 0.61975 1.00000
  N1 N 0.33363 0.66637 0.89688 1.00000
  N2 N 0.99907 0.00093 0.29568 1.00000
  N3 N 0.00093 0.99907 0.70432 1.00000
  N4 N 0.66637 0.33363 0.10312 1.00000
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