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Ac6TeRh3Br2

Alexandria ALEX

Alex-ID: agm078611237 · Space group: C2/m (#12)

Basic Information

Formula
Ac6TeRh3Br2
Alex-ID
agm078611237
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.65
ų
Cell a
7.5118
Å
Cell b
7.5118
Å
Cell c
8.6122
Å
α angle
81.62
°
β angle
98.38
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TeRh3Br2
Ac
6.00 · 50.0%
Te
1.00 · 8.3%
Rh
3.00 · 25.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1532
eV/atom
Corrected total energy
-67.0303
eV
Raw total energy
-67.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac3Te2Rh Ac2RhBr AcRh

Computed at

2025-01-09 00:35:44

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: agm078611237).

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 agm078611237
data_agm078611237
_cell_length_a     7.51179
_cell_length_b     7.51179
_cell_length_c     8.61224
_cell_angle_alpha  81.62498
_cell_angle_beta   98.37502
_cell_angle_gamma  60.00981
_cell_volume       402.64924
_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
  Ac1 Ac 0.56975 0.09989 0.20016 1.00000
  Ac2 Ac 0.43025 0.90011 0.79984 1.00000
  Ac3 Ac 0.09989 0.56975 0.79984 1.00000
  Ac4 Ac 0.90011 0.43025 0.20016 1.00000
  Ac5 Ac 0.23080 0.76920 0.20081 1.00000
  Ac6 Ac 0.76920 0.23080 0.79919 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.83365 0.83365 0.00000 1.00000
  Rh2 Rh 0.16635 0.16635 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.66686 0.66686 0.50000 1.00000
  Br2 Br 0.33314 0.33314 0.50000 1.00000
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