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Tb7Br12N

Alexandria ALEX

Alex-ID: agm005804550 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb7Br12N
Alex-ID
agm005804550
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
587.81
ų
Cell a
8.9742
Å
Cell b
8.9742
Å
Cell c
8.9742
Å
α angle
107.83
°
β angle
107.83
°
γ angle
107.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Br12N
Tb
7.00 · 35.0%
Br
12.00 · 60.0%
N
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.6853
eV/atom
Corrected total energy
-94.1585
eV
Raw total energy
-94.1585
eV

Electronic Structure

Indirect band gap
0.0271
eV
Direct band gap
0.0271
eV
DOS at Fermi level
11.2065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Tb2Br2N TbBr3 Tb

Computed at

2023-07-16 04:08:34.536850

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: agm005804550).

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 agm005804550
data_agm005804550
_cell_length_a     8.97420
_cell_length_b     8.97420
_cell_length_c     8.97420
_cell_angle_alpha  107.82659
_cell_angle_beta   107.82660
_cell_angle_gamma  107.82659
_cell_volume       587.81150
_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 0.96840 0.70188 0.89910 1.00000
  Tb2 Tb 0.29812 0.10090 0.03160 1.00000
  Tb3 Tb 0.10090 0.03160 0.29812 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.89910 0.96840 0.70188 1.00000
  Tb6 Tb 0.70188 0.89910 0.96840 1.00000
  Tb7 Tb 0.03160 0.29812 0.10090 1.00000
  Br1 Br 0.92212 0.31176 0.77376 1.00000
  Br2 Br 0.68824 0.22624 0.07788 1.00000
  Br3 Br 0.46794 0.15168 0.38638 1.00000
  Br4 Br 0.84832 0.61362 0.53206 1.00000
  Br5 Br 0.22624 0.07788 0.68824 1.00000
  Br6 Br 0.61362 0.53206 0.84832 1.00000
  Br7 Br 0.38638 0.46794 0.15168 1.00000
  Br8 Br 0.77376 0.92212 0.31176 1.00000
  Br9 Br 0.15168 0.38638 0.46794 1.00000
  Br10 Br 0.53206 0.84832 0.61362 1.00000
  Br11 Br 0.31176 0.77376 0.92212 1.00000
  Br12 Br 0.07788 0.68824 0.22624 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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