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TbPr4N4

Alexandria ALEX

Alex-ID: agm006035637 · Space group: C2/m (#12)

Basic Information

Formula
TbPr4N4
Alex-ID
agm006035637
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.19
ų
Cell a
3.6435
Å
Cell b
6.3572
Å
Cell c
8.2013
Å
α angle
76.00
°
β angle
77.17
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr4N4
Tb
1.00 · 11.1%
Pr
4.00 · 44.4%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.3823
eV/atom
Corrected total energy
-68.0187
eV
Raw total energy
-68.0187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
3.3892
Total magnetisation
0.6438
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Pr6N5 Pr TbN

Computed at

2023-08-10 23:28:41.093830

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: agm006035637).

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 agm006035637
data_agm006035637
_cell_length_a     3.64353
_cell_length_b     6.35716
_cell_length_c     8.20134
_cell_angle_alpha  75.99513
_cell_angle_beta   77.16581
_cell_angle_gamma  73.34734
_cell_volume       174.18505
_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 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.70573 0.40130 0.18724 1.00000
  Pr2 Pr 0.89504 0.82865 0.38128 1.00000
  Pr3 Pr 0.29427 0.59870 0.81276 1.00000
  Pr4 Pr 0.10496 0.17135 0.61872 1.00000
  N1 N 0.30731 0.09004 0.29535 1.00000
  N2 N 0.69269 0.90996 0.70465 1.00000
  N3 N 0.90088 0.28892 0.90931 1.00000
  N4 N 0.09912 0.71108 0.09069 1.00000
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