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Er4(CoB2)3

Alexandria ALEX

Alex-ID: agm005257124 · Space group: R-3m (#166)

Basic Information

Formula
Er4(CoB2)3
Alex-ID
agm005257124
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.48
ų
Cell a
7.8645
Å
Cell b
7.8645
Å
Cell c
7.8645
Å
α angle
39.29
°
β angle
39.29
°
γ angle
39.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4(CoB2)3
Er
4.00 · 30.8%
Co
3.00 · 23.1%
B
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
-0.4041
eV/atom
Corrected total energy
-84.9406
eV
Raw total energy
-84.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0506
Total magnetisation
-2.9299
μB

Additional Information

Prototype ID

A3B4C6_26_spg166

Decomposition

ErCoB Er(CoB)2 ErB2

Computed at

2023-05-06 12:46:04.471833

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: agm005257124).

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 agm005257124
data_agm005257124
_cell_length_a     7.86453
_cell_length_b     7.86453
_cell_length_c     7.86453
_cell_angle_alpha  39.28618
_cell_angle_beta   39.28618
_cell_angle_gamma  39.28618
_cell_volume       175.48449
_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 0.74495 0.74495 0.74495 1.00000
  Er2 Er 0.25505 0.25505 0.25505 1.00000
  Er3 Er 0.58884 0.58884 0.58884 1.00000
  Er4 Er 0.41116 0.41116 0.41116 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.88782 0.88782 0.88782 1.00000
  Co3 Co 0.11218 0.11218 0.11218 1.00000
  B1 B 0.83175 0.50000 0.16825 1.00000
  B2 B 0.16825 0.83175 0.50000 1.00000
  B3 B 0.50000 0.16825 0.83175 1.00000
  B4 B 0.83175 0.16825 0.50000 1.00000
  B5 B 0.50000 0.83175 0.16825 1.00000
  B6 B 0.16825 0.50000 0.83175 1.00000
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