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Er3SiBr3

Alexandria ALEX

Alex-ID: agm005915892 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Er3SiBr3
Alex-ID
agm005915892
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
761.79
ų
Cell a
9.9652
Å
Cell b
9.9652
Å
Cell c
9.9652
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3SiBr3
Er
12.00 · 42.9%
Si
4.00 · 14.3%
Br
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.3286
eV/atom
Corrected total energy
-133.7222
eV
Raw total energy
-133.7222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Er4SiBr6 Er5Si3 Er

Computed at

2023-08-06 17:28:57.949681

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: agm005915892).

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 agm005915892
data_agm005915892
_cell_length_a     9.96519
_cell_length_b     9.96519
_cell_length_c     9.96519
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       761.78953
_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
  Er1 Er 0.97338 0.48669 0.23669 1.00000
  Er2 Er 0.51331 0.02662 0.26331 1.00000
  Er3 Er 0.25000 0.01331 0.48669 1.00000
  Er4 Er 0.98669 0.75000 0.01331 1.00000
  Er5 Er 0.98669 0.23669 0.47338 1.00000
  Er6 Er 0.76331 0.01331 0.02662 1.00000
  Er7 Er 0.73669 0.47338 0.48669 1.00000
  Er8 Er 0.76331 0.75000 0.23669 1.00000
  Er9 Er 0.52662 0.26331 0.01331 1.00000
  Er10 Er 0.25000 0.23669 0.26331 1.00000
  Er11 Er 0.73669 0.26331 0.75000 1.00000
  Er12 Er 0.51331 0.48669 0.75000 1.00000
  Si1 Si 0.75000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.25000 0.50000 1.00000
  Si3 Si 0.75000 0.25000 0.25000 1.00000
  Si4 Si 0.00000 0.00000 0.25000 1.00000
  Br1 Br 0.24518 0.99518 0.99037 1.00000
  Br2 Br 0.75000 0.75482 0.74518 1.00000
  Br3 Br 0.49037 0.74518 0.99518 1.00000
  Br4 Br 0.00482 0.25000 0.99518 1.00000
  Br5 Br 0.25482 0.74518 0.25000 1.00000
  Br6 Br 0.49518 0.50482 0.25000 1.00000
  Br7 Br 0.24518 0.25000 0.75482 1.00000
  Br8 Br 0.25482 0.50963 0.50482 1.00000
  Br9 Br 0.75000 0.99518 0.50482 1.00000
  Br10 Br 0.00963 0.50482 0.75482 1.00000
  Br11 Br 0.00482 0.75482 0.50963 1.00000
  Br12 Br 0.49518 0.99037 0.74518 1.00000
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