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EuBrCl

Alexandria ALEX

Alex-ID: agm005264337 · Space group: Pnma (#62)

Basic Information

Formula
EuBrCl
Alex-ID
agm005264337
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
329.04
ų
Cell a
4.5731
Å
Cell b
7.8797
Å
Cell c
9.1314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuBrCl
Eu
4.00 · 33.3%
Br
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-2.3945
eV/atom
Corrected total energy
-81.5385
eV
Raw total energy
-81.5385
eV

Electronic Structure

Indirect band gap
1.0837
eV
Direct band gap
1.0961
eV
DOS at Fermi level
-0.3531
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

EuBr2 EuCl2

Computed at

2023-04-21 13:15:15.200988

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: agm005264337).

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 agm005264337
data_agm005264337
_cell_length_a     4.57307
_cell_length_b     7.87968
_cell_length_c     9.13138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.04294
_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
  Eu1 Eu 0.75000 0.26781 0.37649 1.00000
  Eu2 Eu 0.25000 0.73219 0.62351 1.00000
  Eu3 Eu 0.25000 0.23219 0.87649 1.00000
  Eu4 Eu 0.75000 0.76781 0.12351 1.00000
  Br1 Br 0.75000 0.52702 0.83270 1.00000
  Br2 Br 0.25000 0.47298 0.16730 1.00000
  Br3 Br 0.25000 0.97298 0.33270 1.00000
  Br4 Br 0.75000 0.02702 0.66730 1.00000
  Cl1 Cl 0.75000 0.14383 0.06721 1.00000
  Cl2 Cl 0.25000 0.85617 0.93279 1.00000
  Cl3 Cl 0.25000 0.35617 0.56721 1.00000
  Cl4 Cl 0.75000 0.64383 0.43279 1.00000
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