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Tb3(BrN)2

Alexandria ALEX

Alex-ID: agm003304544 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(BrN)2
Alex-ID
agm003304544
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.30
ų
Cell a
3.5212
Å
Cell b
6.2000
Å
Cell c
7.3608
Å
α angle
98.33
°
β angle
89.99
°
γ angle
106.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(BrN)2
Tb
3.00 · 42.9%
Br
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-1.7026
eV/atom
Corrected total energy
-45.0659
eV
Raw total energy
-45.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Tb2Br2N TbN

Computed at

2022-02-03 19:19:59.810188

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: agm003304544).

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 agm003304544
data_agm003304544
_cell_length_a     3.52116
_cell_length_b     6.19999
_cell_length_c     7.36081
_cell_angle_alpha  98.32812
_cell_angle_beta   89.98996
_cell_angle_gamma  106.51848
_cell_volume       152.29554
_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 0.77031 0.54079 0.19375 1.00000
  Tb3 Tb 0.22969 0.45921 0.80625 1.00000
  Br1 Br 0.88105 0.76121 0.61908 1.00000
  Br2 Br 0.11895 0.23879 0.38092 1.00000
  N1 N 0.63512 0.27019 0.93591 1.00000
  N2 N 0.36488 0.72981 0.06409 1.00000
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