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Er4Co8H

Alexandria ALEX

Alex-ID: agm097806151 · Space group: P6/mmm (#191)

Basic Information

Formula
Er4Co8H
Alex-ID
agm097806151
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
205.37
ų
Cell a
7.6067
Å
Cell b
7.6067
Å
Cell c
4.0984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Co8H
Er
4.00 · 30.8%
Co
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.1469
eV/atom
Corrected total energy
-80.3905
eV
Raw total energy
-80.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7916
Total magnetisation
5.2362
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

ErCo2 ErCo3 ErH2

Computed at

2025-06-16 01:48:00

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: agm097806151).

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 agm097806151
data_agm097806151
_cell_length_a     7.60667
_cell_length_b     7.60667
_cell_length_c     4.09836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.36702
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.16678 0.33356 0.50000 1.00000
  Co2 Co 0.16678 0.83322 0.50000 1.00000
  Co3 Co 0.66667 0.33333 0.50000 1.00000
  Co4 Co 0.66644 0.83322 0.50000 1.00000
  Co5 Co 0.33356 0.16678 0.50000 1.00000
  Co6 Co 0.33333 0.66667 0.50000 1.00000
  Co7 Co 0.83322 0.16678 0.50000 1.00000
  Co8 Co 0.83322 0.66644 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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