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CuTc(BrCl)3

Alexandria ALEX

Alex-ID: agm080609407 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CuTc(BrCl)3
Alex-ID
agm080609407
Elements
4
Sites
32
Space group
R3 (#146)
Crystal system
trigonal
Volume
1,138.50
ų
Cell a
10.4426
Å
Cell b
10.4426
Å
Cell c
10.4426
Å
α angle
90.66
°
β angle
90.66
°
γ angle
90.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTc(BrCl)3
Cu
4.00 · 12.5%
Tc
4.00 · 12.5%
Br
12.00 · 37.5%
Cl
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.6696
eV/atom
Corrected total energy
-114.6511
eV
Raw total energy
-114.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2734
Total magnetisation
15.5522
μB

Additional Information

Prototype ID

ABC3D3_129_spg198

Decomposition

TcCl4 TcBr3Cl CuBr2

Computed at

2025-02-26 20:39:43

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: agm080609407).

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 agm080609407
data_agm080609407
_cell_length_a     10.44257
_cell_length_b     10.44257
_cell_length_c     10.44257
_cell_angle_alpha  90.66338
_cell_angle_beta   90.66338
_cell_angle_gamma  90.66338
_cell_volume       1138.50276
_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
  Cu1 Cu 0.63509 0.36356 0.13418 1.00000
  Cu2 Cu 0.86834 0.86834 0.86834 1.00000
  Cu3 Cu 0.36356 0.13418 0.63509 1.00000
  Cu4 Cu 0.13418 0.63509 0.36356 1.00000
  Tc1 Tc 0.10910 0.89971 0.61169 1.00000
  Tc2 Tc 0.36729 0.36729 0.36729 1.00000
  Tc3 Tc 0.89971 0.61169 0.10910 1.00000
  Tc4 Tc 0.61169 0.10910 0.89971 1.00000
  Br1 Br 0.10286 0.92193 0.37805 1.00000
  Br2 Br 0.38001 0.36911 0.61618 1.00000
  Br3 Br 0.88928 0.61846 0.86899 1.00000
  Br4 Br 0.64386 0.12561 0.14121 1.00000
  Br5 Br 0.12561 0.14121 0.64386 1.00000
  Br6 Br 0.61846 0.86899 0.88928 1.00000
  Br7 Br 0.36911 0.61618 0.38001 1.00000
  Br8 Br 0.92193 0.37805 0.10286 1.00000
  Br9 Br 0.86899 0.88928 0.61846 1.00000
  Br10 Br 0.14121 0.64386 0.12561 1.00000
  Br11 Br 0.37805 0.10286 0.92193 1.00000
  Br12 Br 0.61618 0.38001 0.36911 1.00000
  Cl1 Cl 0.33927 0.91171 0.62210 1.00000
  Cl2 Cl 0.14614 0.37318 0.37347 1.00000
  Cl3 Cl 0.67017 0.58602 0.12099 1.00000
  Cl4 Cl 0.83961 0.10167 0.87596 1.00000
  Cl5 Cl 0.10167 0.87596 0.83961 1.00000
  Cl6 Cl 0.58602 0.12099 0.67017 1.00000
  Cl7 Cl 0.37318 0.37347 0.14614 1.00000
  Cl8 Cl 0.91171 0.62210 0.33927 1.00000
  Cl9 Cl 0.12099 0.67017 0.58602 1.00000
  Cl10 Cl 0.87596 0.83961 0.10167 1.00000
  Cl11 Cl 0.62210 0.33927 0.91171 1.00000
  Cl12 Cl 0.37347 0.14614 0.37318 1.00000
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