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ErCu5H12

Alexandria ALEX

Alex-ID: agm006567413 · Space group: P-1 (#2)

Basic Information

Formula
ErCu5H12
Alex-ID
agm006567413
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.76
ų
Cell a
6.0114
Å
Cell b
5.0191
Å
Cell c
6.1529
Å
α angle
95.86
°
β angle
91.44
°
γ angle
99.89
°

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
0.1852
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-64.0357
eV
Raw total energy
-64.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4443
eV
DOS at Fermi level
0.4753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_373_spg2

Decomposition

CuH4 ErH3 Cu

Computed at

2024-08-07 19:46:14.859470

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: agm006567413).

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 agm006567413
data_agm006567413
_cell_length_a     6.01141
_cell_length_b     5.01912
_cell_length_c     6.15294
_cell_angle_alpha  95.85747
_cell_angle_beta   91.43515
_cell_angle_gamma  99.89160
_cell_volume       181.76003
_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 0.50000 1.00000
  Cu1 Cu 0.28156 0.92649 0.28914 1.00000
  Cu2 Cu 0.71844 0.07351 0.71086 1.00000
  Cu3 Cu 0.29062 0.98339 0.70748 1.00000
  Cu4 Cu 0.70938 0.01661 0.29252 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48876 0.74348 0.21773 1.00000
  H2 H 0.51124 0.25652 0.78227 1.00000
  H3 H 0.23026 0.88746 0.98093 1.00000
  H4 H 0.76974 0.11254 0.01907 1.00000
  H5 H 0.79287 0.27694 0.50453 1.00000
  H6 H 0.20713 0.72306 0.49547 1.00000
  H7 H 0.77631 0.84474 0.50410 1.00000
  H8 H 0.22369 0.15526 0.49590 1.00000
  H9 H 0.49462 0.17981 0.22648 1.00000
  H10 H 0.50538 0.82019 0.77352 1.00000
  H11 H 0.02136 0.08868 0.76033 1.00000
  H12 H 0.97864 0.91132 0.23967 1.00000
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