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DyBr3

Alexandria ALEX

Alex-ID: agm070990832 · Space group: I4_132 (#214)

Basic Information

Formula
DyBr3
Alex-ID
agm070990832
Elements
2
Sites
16
Space group
I4_132 (#214)
Crystal system
cubic
Volume
812.03
ų
Cell a
10.1796
Å
Cell b
10.1796
Å
Cell c
10.1796
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBr3
Dy
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.8784
eV/atom
Corrected total energy
-68.5445
eV
Raw total energy
-68.5445
eV

Electronic Structure

Indirect band gap
3.8000
eV
Direct band gap
3.8519
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5402_spg214

Decomposition

DyBr3

Computed at

2024-12-20 21:20:46

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: agm070990832).

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 agm070990832
data_agm070990832
_cell_length_a     10.17960
_cell_length_b     10.17960
_cell_length_c     10.17960
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       812.02606
_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 0.75000 0.75000 0.75000 1.00000
  Dy2 Dy 0.50000 0.00000 0.75000 1.00000
  Dy3 Dy 0.00000 0.75000 0.50000 1.00000
  Dy4 Dy 0.75000 0.50000 0.00000 1.00000
  Br1 Br 0.76051 0.52102 0.51051 1.00000
  Br2 Br 0.51051 0.25000 0.98949 1.00000
  Br3 Br 0.98949 0.97898 0.73949 1.00000
  Br4 Br 0.73949 0.25000 0.76051 1.00000
  Br5 Br 0.73949 0.98949 0.97898 1.00000
  Br6 Br 0.98949 0.51051 0.25000 1.00000
  Br7 Br 0.76051 0.73949 0.25000 1.00000
  Br8 Br 0.25000 0.98949 0.51051 1.00000
  Br9 Br 0.97898 0.73949 0.98949 1.00000
  Br10 Br 0.25000 0.76051 0.73949 1.00000
  Br11 Br 0.52102 0.51051 0.76051 1.00000
  Br12 Br 0.51051 0.76051 0.52102 1.00000
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