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Er6Co2HO

Alexandria ALEX

Alex-ID: agm007221609 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Er6Co2HO
Alex-ID
agm007221609
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.90
ų
Cell a
6.3716
Å
Cell b
6.5612
Å
Cell c
6.8707
Å
α angle
119.93
°
β angle
120.51
°
γ angle
88.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Co2HO
Er
6.00 · 60.0%
Co
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3464
eV/atom
Formation energy
-0.5868
eV/atom
Corrected total energy
-55.6905
eV
Raw total energy
-51.2402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.9475
Total magnetisation
2.6224
μB

Additional Information

Prototype ID

ABC2D6_2263_spg1

Decomposition

Er5Co2 ErCo ErH2 Er2O3

Computed at

2024-03-10 20:38:33.034201

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: agm007221609).

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 agm007221609
data_agm007221609
_cell_length_a     6.37165
_cell_length_b     6.56116
_cell_length_c     6.87066
_cell_angle_alpha  119.92816
_cell_angle_beta   120.50982
_cell_angle_gamma  88.74612
_cell_volume       203.90258
_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 0.16508 0.19007 0.48263 1.00000
  Er2 Er 0.63262 0.75074 0.87940 1.00000
  Er3 Er 0.80430 0.30487 0.98730 1.00000
  Er4 Er 0.19570 0.69513 0.01270 1.00000
  Er5 Er 0.36738 0.24926 0.12060 1.00000
  Er6 Er 0.83492 0.80993 0.51737 1.00000
  Co1 Co 0.24892 0.73064 0.44426 1.00000
  Co2 Co 0.75108 0.26936 0.55574 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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