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HEAS Data Platform · Materials Science Database

Er2Co12B7

Alexandria ALEX

Alex-ID: agm005665307 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Er2Co12B7
Alex-ID
agm005665307
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
208.41
ų
Cell a
3.3848
Å
Cell b
8.4319
Å
Cell c
8.4319
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Co12B7
Er
2.00 · 9.5%
Co
12.00 · 57.1%
B
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-148.5297
eV
Raw total energy
-148.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.2741
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

ErCo3B2 Er(CoB)4 Er(Co2B)6

Computed at

2023-06-21 05:51:21.676572

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: agm005665307).

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 agm005665307
data_agm005665307
_cell_length_a     3.38477
_cell_length_b     8.43191
_cell_length_c     8.43191
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.40633
_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 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.66667 0.33333 1.00000
  Co1 Co 0.50000 0.90014 0.62139 1.00000
  Co2 Co 0.50000 0.72125 0.09986 1.00000
  Co3 Co 0.50000 0.37861 0.27875 1.00000
  Co4 Co 0.50000 0.23940 0.78498 1.00000
  Co5 Co 0.50000 0.54558 0.76060 1.00000
  Co6 Co 0.50000 0.21502 0.45442 1.00000
  Co7 Co 0.00000 0.06297 0.55125 1.00000
  Co8 Co 0.00000 0.48828 0.93703 1.00000
  Co9 Co 0.00000 0.44875 0.51172 1.00000
  Co10 Co 0.00000 0.75851 0.72225 1.00000
  Co11 Co 0.00000 0.96374 0.24149 1.00000
  Co12 Co 0.00000 0.27775 0.03626 1.00000
  B1 B 0.00000 0.33333 0.66667 1.00000
  B2 B 0.00000 0.03450 0.77292 1.00000
  B3 B 0.00000 0.73842 0.96550 1.00000
  B4 B 0.00000 0.22708 0.26158 1.00000
  B5 B 0.50000 0.61933 0.56288 1.00000
  B6 B 0.50000 0.94355 0.38067 1.00000
  B7 B 0.50000 0.43712 0.05645 1.00000
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