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Tm7NiBr12

Alexandria ALEX

Alex-ID: agm005803674 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tm7NiBr12
Alex-ID
agm005803674
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
612.27
ų
Cell a
9.0553
Å
Cell b
9.0553
Å
Cell c
9.0553
Å
α angle
107.36
°
β angle
107.36
°
γ angle
107.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7NiBr12
Tm
7.00 · 35.0%
Ni
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.5311
eV/atom
Corrected total energy
-87.7805
eV
Raw total energy
-87.7805
eV

Electronic Structure

Indirect band gap
0.0045
eV
Direct band gap
0.1513
eV
DOS at Fermi level
4.8001
Total magnetisation
0.7487
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Tm3Ni TmBr3

Computed at

2023-07-16 04:09:56.444365

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: agm005803674).

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 agm005803674
data_agm005803674
_cell_length_a     9.05532
_cell_length_b     9.05532
_cell_length_c     9.05531
_cell_angle_alpha  107.35653
_cell_angle_beta   107.35653
_cell_angle_gamma  107.35653
_cell_volume       612.26774
_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
  Tm1 Tm 0.97035 0.69278 0.89604 1.00000
  Tm2 Tm 0.30722 0.10396 0.02965 1.00000
  Tm3 Tm 0.10396 0.02965 0.30722 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.89604 0.97035 0.69278 1.00000
  Tm6 Tm 0.69278 0.89604 0.97035 1.00000
  Tm7 Tm 0.02965 0.30722 0.10396 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92630 0.32209 0.77943 1.00000
  Br2 Br 0.67791 0.22057 0.07370 1.00000
  Br3 Br 0.47019 0.16341 0.39098 1.00000
  Br4 Br 0.83659 0.60902 0.52981 1.00000
  Br5 Br 0.22057 0.07370 0.67791 1.00000
  Br6 Br 0.60902 0.52981 0.83659 1.00000
  Br7 Br 0.39098 0.47019 0.16341 1.00000
  Br8 Br 0.77943 0.92630 0.32209 1.00000
  Br9 Br 0.16341 0.39098 0.47019 1.00000
  Br10 Br 0.52981 0.83659 0.60902 1.00000
  Br11 Br 0.32209 0.77943 0.92630 1.00000
  Br12 Br 0.07370 0.67791 0.22057 1.00000
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