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Dy7RhBr12

Alexandria ALEX

Alex-ID: agm005804304 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy7RhBr12
Alex-ID
agm005804304
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
669.01
ų
Cell a
9.2684
Å
Cell b
9.2684
Å
Cell c
9.2684
Å
α angle
106.67
°
β angle
106.67
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7RhBr12
Dy
7.00 · 35.0%
Rh
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.5953
eV/atom
Corrected total energy
-91.5591
eV
Raw total energy
-91.5591
eV

Electronic Structure

Indirect band gap
0.3532
eV
Direct band gap
0.3587
eV
DOS at Fermi level
2.1982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Dy3Rh DyBr3

Computed at

2023-07-15 13:36:25.955964

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: agm005804304).

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 agm005804304
data_agm005804304
_cell_length_a     9.26839
_cell_length_b     9.26838
_cell_length_c     9.26838
_cell_angle_alpha  106.66630
_cell_angle_beta   106.66630
_cell_angle_gamma  106.66629
_cell_volume       669.01187
_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
  Dy1 Dy 0.98111 0.69348 0.90057 1.00000
  Dy2 Dy 0.30652 0.09943 0.01889 1.00000
  Dy3 Dy 0.09943 0.01889 0.30652 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.90057 0.98111 0.69348 1.00000
  Dy6 Dy 0.69348 0.90057 0.98111 1.00000
  Dy7 Dy 0.01889 0.30652 0.09943 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92974 0.32643 0.78061 1.00000
  Br2 Br 0.67357 0.21939 0.07026 1.00000
  Br3 Br 0.46126 0.16947 0.38334 1.00000
  Br4 Br 0.83053 0.61666 0.53874 1.00000
  Br5 Br 0.21939 0.07026 0.67357 1.00000
  Br6 Br 0.61666 0.53874 0.83053 1.00000
  Br7 Br 0.38334 0.46126 0.16947 1.00000
  Br8 Br 0.78061 0.92974 0.32643 1.00000
  Br9 Br 0.16947 0.38334 0.46126 1.00000
  Br10 Br 0.53874 0.83053 0.61666 1.00000
  Br11 Br 0.32643 0.78061 0.92974 1.00000
  Br12 Br 0.07026 0.67357 0.21939 1.00000
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