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EuPbBr4

Alexandria ALEX

Alex-ID: agm002201743 · Space group: P2/m (#10)

Basic Information

Formula
EuPbBr4
Alex-ID
agm002201743
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.53
ų
Cell a
4.4984
Å
Cell b
6.7906
Å
Cell c
7.8085
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuPbBr4
Pb
1.00 · 16.7%
Eu
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.4709
eV/atom
Corrected total energy
-29.4997
eV
Raw total energy
-29.4997
eV

Electronic Structure

Indirect band gap
0.4249
eV
Direct band gap
0.4250
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC4_158_spg10

Decomposition

PbBr2 EuBr2

Computed at

2018-10-14 12:26:32

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: agm002201743).

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 agm002201743
data_agm002201743
_cell_length_a     4.49845
_cell_length_b     6.79056
_cell_length_c     7.80848
_cell_angle_alpha  90.08037
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.52551
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Eu1 Eu 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.76340 0.33519 1.00000
  Br2 Br 0.50000 0.76009 0.82982 1.00000
  Br3 Br 0.50000 0.23991 0.17018 1.00000
  Br4 Br 0.00000 0.23660 0.66481 1.00000
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