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Tb3Pr2N4

Alexandria ALEX

Alex-ID: agm005690654 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr2N4
Alex-ID
agm005690654
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.39
ų
Cell a
3.5486
Å
Cell b
6.1845
Å
Cell c
8.1433
Å
α angle
75.04
°
β angle
77.42
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr2N4
Tb
3.00 · 33.3%
Pr
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-1.5015
eV/atom
Corrected total energy
-68.7881
eV
Raw total energy
-68.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
4.0657
Total magnetisation
0.4571
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pr6N5 Pr TbN

Computed at

2023-06-27 19:15:55.035649

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: agm005690654).

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 agm005690654
data_agm005690654
_cell_length_a     3.54857
_cell_length_b     6.18450
_cell_length_c     8.14328
_cell_angle_alpha  75.03952
_cell_angle_beta   77.41524
_cell_angle_gamma  73.32800
_cell_volume       163.38871
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.21003 0.39867 0.18128 1.00000
  Tb3 Tb 0.78997 0.60133 0.81872 1.00000
  Pr1 Pr 0.60354 0.17844 0.61449 1.00000
  Pr2 Pr 0.39646 0.82156 0.38551 1.00000
  N1 N 0.80296 0.10392 0.29017 1.00000
  N2 N 0.19704 0.89608 0.70983 1.00000
  N3 N 0.39336 0.30351 0.90976 1.00000
  N4 N 0.60664 0.69649 0.09024 1.00000
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