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Er5(HC)2

Alexandria ALEX

Alex-ID: agm007019778 · Space group: C2/m (#12)

Basic Information

Formula
Er5(HC)2
Alex-ID
agm007019778
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.84
ų
Cell a
6.2409
Å
Cell b
6.2409
Å
Cell c
8.7336
Å
α angle
60.25
°
β angle
60.25
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(HC)2
Er
5.00 · 55.6%
H
2.00 · 22.2%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.4082
eV/atom
Corrected total energy
-51.4156
eV
Raw total energy
-51.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_501_spg12

Decomposition

ErH2 Er2C

Computed at

2024-03-15 05:48:25.503983

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: agm007019778).

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 agm007019778
data_agm007019778
_cell_length_a     6.24086
_cell_length_b     6.24086
_cell_length_c     8.73362
_cell_angle_alpha  60.25433
_cell_angle_beta   60.25433
_cell_angle_gamma  33.56478
_cell_volume       160.84404
_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 0.60090 0.60090 0.10634 1.00000
  Er2 Er 0.39910 0.39910 0.89366 1.00000
  Er3 Er 0.80580 0.80580 0.31045 1.00000
  Er4 Er 0.19420 0.19420 0.68955 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  H1 H 0.80110 0.80110 0.05141 1.00000
  H2 H 0.19890 0.19890 0.94859 1.00000
  C1 C 0.59596 0.59596 0.60671 1.00000
  C2 C 0.40404 0.40404 0.39329 1.00000
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