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Er2Co3B2

Alexandria ALEX

Alex-ID: agm008685151 · Space group: C2/m (#12)

Basic Information

Formula
Er2Co3B2
Alex-ID
agm008685151
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.77
ų
Cell a
5.2387
Å
Cell b
5.2387
Å
Cell c
5.7516
Å
α angle
68.19
°
β angle
111.81
°
γ angle
139.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Co3B2
Er
2.00 · 28.6%
Co
3.00 · 42.9%
B
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.4021
eV/atom
Corrected total energy
-46.6667
eV
Raw total energy
-46.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3043
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Er(CoB)2 ErCo

Computed at

2025-04-30 00:58:50

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: agm008685151).

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 agm008685151
data_agm008685151
_cell_length_a     5.23866
_cell_length_b     5.23866
_cell_length_c     5.75157
_cell_angle_alpha  68.18626
_cell_angle_beta   111.81374
_cell_angle_gamma  139.15256
_cell_volume       94.77461
_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 0.62204 0.37796 0.28588 1.00000
  Er2 Er 0.37796 0.62204 0.71412 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.68236 0.31764 0.83653 1.00000
  Co3 Co 0.31764 0.68236 0.16347 1.00000
  B1 B 0.88234 0.11766 0.12511 1.00000
  B2 B 0.11766 0.88234 0.87489 1.00000
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