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Er2Co2Br

Alexandria ALEX

Alex-ID: agm045247927 · Space group: R-3m (#166)

Basic Information

Formula
Er2Co2Br
Alex-ID
agm045247927
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.13
ų
Cell a
8.3776
Å
Cell b
8.3776
Å
Cell c
8.3776
Å
α angle
26.90
°
β angle
26.90
°
γ angle
26.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Co2Br
Er
2.00 · 40.0%
Co
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.7065
eV/atom
Corrected total energy
-28.5785
eV
Raw total energy
-28.5785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_550_spg12

Decomposition

ErCoBr ErCo

Computed at

2025-04-14 10:07:13

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: agm045247927).

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 agm045247927
data_agm045247927
_cell_length_a     8.37755
_cell_length_b     8.37755
_cell_length_c     8.37755
_cell_angle_alpha  26.89862
_cell_angle_beta   26.89862
_cell_angle_gamma  26.89862
_cell_volume       106.13279
_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 0.42871 0.42871 0.42871 1.00000
  Er2 Er 0.57129 0.57129 0.57129 1.00000
  Co1 Co 0.16839 0.16839 0.16839 1.00000
  Co2 Co 0.83161 0.83161 0.83161 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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