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Li2DyBr4

Alexandria ALEX

Alex-ID: agm096407869 · Space group: P2/m (#10)

Basic Information

Formula
Li2DyBr4
Alex-ID
agm096407869
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.46
ų
Cell a
3.7127
Å
Cell b
7.0909
Å
Cell c
7.0491
Å
α angle
83.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2DyBr4
Li
2.00 · 28.6%
Dy
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.4917
eV/atom
Corrected total energy
-25.5645
eV
Raw total energy
-25.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0792
eV
DOS at Fermi level
1.1263
Total magnetisation
-0.2161
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

DyBr3 Dy LiBr

Computed at

2025-04-10 20:56:13

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: agm096407869).

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 agm096407869
data_agm096407869
_cell_length_a     3.71272
_cell_length_b     7.09093
_cell_length_c     7.04906
_cell_angle_alpha  83.71167
_cell_angle_beta   89.99781
_cell_angle_gamma  89.99577
_cell_volume       184.46124
_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
  Li1 Li 0.99990 0.99976 0.00011 1.00000
  Li2 Li 0.49986 0.00055 0.50042 1.00000
  Dy1 Dy 0.00011 0.49995 0.99985 1.00000
  Br1 Br 0.50010 0.74792 0.18052 1.00000
  Br2 Br 0.99998 0.79786 0.69475 1.00000
  Br3 Br 0.99997 0.20214 0.30507 1.00000
  Br4 Br 0.50008 0.25182 0.81928 1.00000
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