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Eu3AsBr3

Alexandria ALEX

Alex-ID: agm002136602 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Eu3AsBr3
Alex-ID
agm002136602
Elements
3
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
232.01
ų
Cell a
6.1448
Å
Cell b
6.1448
Å
Cell c
6.1448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu3AsBr3
Eu
3.00 · 42.9%
As
1.00 · 14.3%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.7676
eV/atom
Corrected total energy
-52.8649
eV
Raw total energy
-52.8649
eV

Electronic Structure

Indirect band gap
0.0268
eV
Direct band gap
0.0268
eV
DOS at Fermi level
0.0104
Total magnetisation
21.0000
μB

Additional Information

Prototype ID

AB3C3_0_spg221

Decomposition

Eu3AsBr3

Computed at

2018-06-22 12:35:40

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: agm002136602).

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 agm002136602
data_agm002136602
_cell_length_a     6.14476
_cell_length_b     6.14476
_cell_length_c     6.14476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.01429
_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 0.50000 0.00000 0.00000 1.00000
  Eu2 Eu 0.00000 0.50000 0.00000 1.00000
  Eu3 Eu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
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