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Tb2Pr3N4

Alexandria ALEX

Alex-ID: agm005694784 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Pr3N4
Alex-ID
agm005694784
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.41
ų
Cell a
3.5932
Å
Cell b
3.5932
Å
Cell c
15.1501
Å
α angle
90.06
°
β angle
89.94
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3N4
Tb
2.00 · 22.2%
Pr
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-1.4433
eV/atom
Corrected total energy
-68.4162
eV
Raw total energy
-68.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pr6N5 Pr TbN

Computed at

2023-06-27 19:21:28.701473

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: agm005694784).

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 agm005694784
data_agm005694784
_cell_length_a     3.59319
_cell_length_b     3.59319
_cell_length_c     15.15008
_cell_angle_alpha  90.05508
_cell_angle_beta   89.94492
_cell_angle_gamma  119.99375
_cell_volume       169.40773
_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 0.66715 0.33285 0.81069 1.00000
  Tb2 Tb 0.33285 0.66715 0.18931 1.00000
  Pr1 Pr 0.66573 0.33427 0.37875 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33427 0.66573 0.62125 1.00000
  N1 N 0.33361 0.66639 0.89487 1.00000
  N2 N 0.99922 0.00078 0.29228 1.00000
  N3 N 0.00078 0.99922 0.70772 1.00000
  N4 N 0.66639 0.33361 0.10513 1.00000
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