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Er2Co2H7

Alexandria ALEX

Alex-ID: agm007252178 · Space group: Immm (#71)

Basic Information

Formula
Er2Co2H7
Alex-ID
agm007252178
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
98.43
ų
Cell a
5.6917
Å
Cell b
5.6917
Å
Cell c
5.6917
Å
α angle
143.84
°
β angle
111.95
°
γ angle
79.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Co2H7
Er
2.00 · 18.2%
Co
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.4201
eV/atom
Corrected total energy
-50.6725
eV
Raw total energy
-50.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

ErCoH4 ErH3 Co

Computed at

2024-05-04 03:50:57.645456

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: agm007252178).

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 agm007252178
data_agm007252178
_cell_length_a     5.69170
_cell_length_b     5.69170
_cell_length_c     5.69170
_cell_angle_alpha  143.83905
_cell_angle_beta   111.95172
_cell_angle_gamma  79.56105
_cell_volume       98.42824
_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 0.69317 0.19317 0.50000 1.00000
  Er2 Er 0.30683 0.80683 0.50000 1.00000
  Co1 Co 0.75660 0.50000 0.25660 1.00000
  Co2 Co 0.24340 0.50000 0.74340 1.00000
  H1 H 0.53705 0.32113 0.21592 1.00000
  H2 H 0.10521 0.32113 0.78408 1.00000
  H3 H 0.46295 0.67887 0.78408 1.00000
  H4 H 0.89479 0.67887 0.21592 1.00000
  H5 H 0.23690 0.00000 0.23690 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.76310 0.00000 0.76310 1.00000
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