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HEAS Data Platform · Materials Science Database

CaTb6NiBr12

Alexandria ALEX

Alex-ID: agm022273650 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaTb6NiBr12
Alex-ID
agm022273650
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
661.01
ų
Cell a
9.2271
Å
Cell b
9.2271
Å
Cell c
9.2271
Å
α angle
106.61
°
β angle
106.61
°
γ angle
106.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb6NiBr12
Ca
1.00 · 5.0%
Tb
6.00 · 30.0%
Ni
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6457
eV/atom
Corrected total energy
-88.5648
eV
Raw total energy
-88.5648
eV

Electronic Structure

Indirect band gap
0.5628
eV
Direct band gap
0.6451
eV
DOS at Fermi level
-0.5408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

CaTb6NiBr12

Computed at

2024-10-03 06:43:40.328000

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: agm022273650).

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 agm022273650
data_agm022273650
_cell_length_a     9.22707
_cell_length_b     9.22707
_cell_length_c     9.22707
_cell_angle_alpha  106.61378
_cell_angle_beta   106.61378
_cell_angle_gamma  106.61378
_cell_volume       661.01266
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.89709 0.69321 0.97720 1.00000
  Tb2 Tb 0.30679 0.02280 0.10291 1.00000
  Tb3 Tb 0.10291 0.30679 0.02280 1.00000
  Tb4 Tb 0.02280 0.10291 0.30679 1.00000
  Tb5 Tb 0.97720 0.89709 0.69321 1.00000
  Tb6 Tb 0.69321 0.97720 0.89709 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.37466 0.15593 0.45589 1.00000
  Br2 Br 0.67707 0.07016 0.21849 1.00000
  Br3 Br 0.21849 0.67707 0.07016 1.00000
  Br4 Br 0.07016 0.21849 0.67707 1.00000
  Br5 Br 0.54411 0.62534 0.84407 1.00000
  Br6 Br 0.15593 0.45589 0.37466 1.00000
  Br7 Br 0.92984 0.78151 0.32293 1.00000
  Br8 Br 0.78151 0.32293 0.92984 1.00000
  Br9 Br 0.32293 0.92984 0.78151 1.00000
  Br10 Br 0.84407 0.54411 0.62534 1.00000
  Br11 Br 0.62534 0.84407 0.54411 1.00000
  Br12 Br 0.45589 0.37466 0.15593 1.00000
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