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YbBr4

Alexandria ALEX

Alex-ID: agm002201752 · Space group: P-1 (#2)

Basic Information

Formula
YbBr4
Alex-ID
agm002201752
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.36
ų
Cell a
8.3822
Å
Cell b
7.9828
Å
Cell c
7.9742
Å
α angle
41.55
°
β angle
68.61
°
γ angle
72.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbBr4
Yb
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.2227
eV/atom
Corrected total energy
-28.6621
eV
Raw total energy
-28.6621
eV

Electronic Structure

Indirect band gap
1.8259
eV
Direct band gap
1.8779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_57_spg2

Decomposition

YbBr2 Br

Computed at

2018-10-14 22:34:10

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: agm002201752).

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 agm002201752
data_agm002201752
_cell_length_a     8.38225
_cell_length_b     7.98285
_cell_length_c     7.97417
_cell_angle_alpha  41.55467
_cell_angle_beta   68.60693
_cell_angle_gamma  72.86916
_cell_volume       329.35684
_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
  Yb1 Yb 0.88915 0.14407 0.18590 1.00000
  Yb2 Yb 0.11085 0.85593 0.81410 1.00000
  Br1 Br 0.87266 0.70970 0.75090 1.00000
  Br2 Br 0.83997 0.19962 0.79741 1.00000
  Br3 Br 0.58417 0.38132 0.29584 1.00000
  Br4 Br 0.16003 0.80038 0.20259 1.00000
  Br5 Br 0.41583 0.61868 0.70416 1.00000
  Br6 Br 0.12734 0.29030 0.24910 1.00000
  Br7 Br 0.61369 0.89724 0.26966 1.00000
  Br8 Br 0.38631 0.10276 0.73034 1.00000
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