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ErC2BrO6

Alexandria ALEX

Alex-ID: agm004944286 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ErC2BrO6
Alex-ID
agm004944286
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.12
ų
Cell a
6.4694
Å
Cell b
6.4694
Å
Cell c
7.3908
Å
α angle
111.68
°
β angle
111.68
°
γ angle
89.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErC2BrO6
Er
2.00 · 10.0%
C
4.00 · 20.0%
Br
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1472
eV/atom
Corrected total energy
-151.8093
eV
Raw total energy
-143.3819
eV

Electronic Structure

Indirect band gap
3.2066
eV
Direct band gap
3.2140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_485_spg15

Decomposition

ErC2BrO6

Computed at

2022-07-21 20:43:51.131525

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: agm004944286).

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 agm004944286
data_agm004944286
_cell_length_a     6.46944
_cell_length_b     6.46944
_cell_length_c     7.39078
_cell_angle_alpha  111.67926
_cell_angle_beta   111.67926
_cell_angle_gamma  89.57260
_cell_volume       264.12137
_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 0.57486 0.42514 0.25000 1.00000
  Er2 Er 0.42514 0.57486 0.75000 1.00000
  C1 C 0.39212 0.10044 0.72330 1.00000
  C2 C 0.89956 0.60788 0.77670 1.00000
  C3 C 0.60788 0.89956 0.27670 1.00000
  C4 C 0.10044 0.39212 0.22330 1.00000
  Br1 Br 0.09656 0.90344 0.25000 1.00000
  Br2 Br 0.90344 0.09656 0.75000 1.00000
  O1 O 0.90983 0.39667 0.23034 1.00000
  O2 O 0.60333 0.09017 0.26966 1.00000
  O3 O 0.09017 0.60333 0.76966 1.00000
  O4 O 0.39667 0.90983 0.73034 1.00000
  O5 O 0.14132 0.30632 0.04874 1.00000
  O6 O 0.69368 0.85868 0.45126 1.00000
  O7 O 0.85868 0.69368 0.95126 1.00000
  O8 O 0.30632 0.14132 0.54874 1.00000
  O9 O 0.28954 0.47669 0.38857 1.00000
  O10 O 0.52331 0.71046 0.11143 1.00000
  O11 O 0.71046 0.52331 0.61143 1.00000
  O12 O 0.47669 0.28954 0.88857 1.00000
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