Navigation

HEAS Data Platform · Materials Science Database

ErCu5H12

Alexandria ALEX

Alex-ID: agm006532729 · Space group: P-1 (#2)

Basic Information

Formula
ErCu5H12
Alex-ID
agm006532729
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.71
ų
Cell a
4.6605
Å
Cell b
6.4256
Å
Cell c
6.3609
Å
α angle
112.26
°
β angle
108.09
°
γ angle
101.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCu5H12
Er
1.00 · 5.6%
Cu
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2053
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-63.6737
eV
Raw total energy
-63.6737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
1.4925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_84_spg71

Decomposition

CuH4 ErH3 Cu

Computed at

2024-08-07 19:25:34.978699

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: agm006532729).

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 agm006532729
data_agm006532729
_cell_length_a     4.66046
_cell_length_b     6.42562
_cell_length_c     6.36089
_cell_angle_alpha  112.25910
_cell_angle_beta   108.09322
_cell_angle_gamma  101.18711
_cell_volume       156.70544
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.04436 0.40145 0.30979 1.00000
  Cu2 Cu 0.95564 0.59855 0.69021 1.00000
  Cu3 Cu 0.26688 0.86426 0.29297 1.00000
  Cu4 Cu 0.73312 0.13574 0.70703 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34996 0.07093 0.58032 1.00000
  H2 H 0.65004 0.92907 0.41968 1.00000
  H3 H 0.26006 0.81768 0.99440 1.00000
  H4 H 0.73994 0.18232 0.00560 1.00000
  H5 H 0.77261 0.51054 0.37491 1.00000
  H6 H 0.22739 0.48946 0.62509 1.00000
  H7 H 0.80686 0.42383 0.79926 1.00000
  H8 H 0.19314 0.57617 0.20074 1.00000
  H9 H 0.27282 0.23803 0.25369 1.00000
  H10 H 0.72718 0.76197 0.74631 1.00000
  H11 H 0.09687 0.13171 0.79564 1.00000
  H12 H 0.90313 0.86829 0.20436 1.00000
Get direct link