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Tb5Th2N5

Alexandria ALEX

Alex-ID: agm005647612 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Th2N5
Alex-ID
agm005647612
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.95
ų
Cell a
3.4334
Å
Cell b
6.0957
Å
Cell c
12.3237
Å
α angle
106.83
°
β angle
90.00
°
γ angle
106.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Th2N5
Tb
5.00 · 41.7%
Th
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
-1.2738
eV/atom
Corrected total energy
-93.0546
eV
Raw total energy
-93.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
8.2050
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_86_spg12

Decomposition

Tb6N5 Tb5ThN6 Tb2Th3

Computed at

2023-06-19 04:49:49.437065

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: agm005647612).

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 agm005647612
data_agm005647612
_cell_length_a     3.43337
_cell_length_b     6.09569
_cell_length_c     12.32375
_cell_angle_alpha  106.82914
_cell_angle_beta   90.00000
_cell_angle_gamma  106.35709
_cell_volume       235.94726
_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 0.50000 1.00000
  Tb2 Tb 0.65007 0.30014 0.06053 1.00000
  Tb3 Tb 0.72535 0.45070 0.37885 1.00000
  Tb4 Tb 0.27465 0.54930 0.62115 1.00000
  Tb5 Tb 0.34993 0.69986 0.93947 1.00000
  Th1 Th 0.04786 0.09573 0.78841 1.00000
  Th2 Th 0.95214 0.90427 0.21159 1.00000
  N1 N 0.12127 0.24254 0.43421 1.00000
  N2 N 0.67663 0.35325 0.88218 1.00000
  N3 N 0.32337 0.64675 0.11782 1.00000
  N4 N 0.87873 0.75746 0.56579 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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