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Ac3Rh2Br

Alexandria ALEX

Alex-ID: agm005802484 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac3Rh2Br
Alex-ID
agm005802484
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
414.30
ų
Cell a
4.0621
Å
Cell b
9.0156
Å
Cell c
11.6110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Rh2Br
Ac
6.00 · 50.0%
Rh
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1948
eV/atom
Formation energy
-0.8212
eV/atom
Corrected total energy
-67.2561
eV
Raw total energy
-67.2561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1231
eV
DOS at Fermi level
4.4618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2197_spg63

Decomposition

Ac2RhBr AcRh

Computed at

2023-08-26 19:06:10.565411

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: agm005802484).

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 agm005802484
data_agm005802484
_cell_length_a     4.06206
_cell_length_b     9.01564
_cell_length_c     11.61098
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99987
_cell_angle_gamma  103.00984
_cell_volume       414.30326
_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 0.60675 0.21133 0.08311 1.00000
  Ac2 Ac 0.58289 0.17311 0.75000 1.00000
  Ac3 Ac 0.60676 0.21133 0.41689 1.00000
  Ac4 Ac 0.41711 0.82689 0.25000 1.00000
  Ac5 Ac 0.39325 0.78867 0.91689 1.00000
  Ac6 Ac 0.39324 0.78867 0.58311 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 1.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.03443 0.06448 0.25000 1.00000
  Rh4 Rh 0.96557 0.93552 0.75000 1.00000
  Br1 Br 0.76709 0.52612 0.25000 1.00000
  Br2 Br 0.23291 0.47388 0.75000 1.00000
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