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ErH6C

Alexandria ALEX

Alex-ID: agm079955833 · Space group: P1 (#1)

Basic Information

Formula
ErH6C
Alex-ID
agm079955833
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.63
ų
Cell a
3.8707
Å
Cell b
5.1046
Å
Cell c
5.9807
Å
α angle
134.04
°
β angle
85.94
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH6C
Er
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3965
eV/atom
Formation energy
-0.1374
eV/atom
Corrected total energy
-34.3242
eV
Raw total energy
-34.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_285_spg10

Decomposition

ErH3 H4C C

Computed at

2025-06-25 21:56:44

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: agm079955833).

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 agm079955833
data_agm079955833
_cell_length_a     3.87069
_cell_length_b     5.10456
_cell_length_c     5.98074
_cell_angle_alpha  134.03540
_cell_angle_beta   85.94069
_cell_angle_gamma  90.71316
_cell_volume       84.62800
_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 0.30797 0.00648 0.58065 1.00000
  H1 H 0.46254 0.33996 0.41133 1.00000
  H2 H 0.82717 0.94831 0.42088 1.00000
  H3 H 0.03511 0.40624 0.04557 1.00000
  H4 H 0.42683 0.67258 0.83891 1.00000
  H5 H 0.84935 0.29816 0.94503 1.00000
  H6 H 0.03405 0.50614 0.62810 1.00000
  C1 C 0.30697 0.57212 0.62953 1.00000
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