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ErCu5H7

Alexandria ALEX

Alex-ID: agm007343948 · Space group: P1 (#1)

Basic Information

Formula
ErCu5H7
Alex-ID
agm007343948
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.29
ų
Cell a
5.0279
Å
Cell b
5.3675
Å
Cell c
6.1435
Å
α angle
90.61
°
β angle
117.65
°
γ angle
122.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCu5H7
Er
1.00 · 7.7%
Cu
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-48.6380
eV
Raw total energy
-48.6380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_186_spg1

Decomposition

CuH4 ErH3 Cu

Computed at

2025-05-27 06:42:00

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: agm007343948).

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 agm007343948
data_agm007343948
_cell_length_a     5.02788
_cell_length_b     5.36748
_cell_length_c     6.14354
_cell_angle_alpha  90.60944
_cell_angle_beta   117.65387
_cell_angle_gamma  122.40570
_cell_volume       116.29146
_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 0.32341 0.30305 0.17345 1.00000
  Cu1 Cu 0.76356 0.54084 0.79651 1.00000
  Cu2 Cu 0.04851 0.41049 0.56637 1.00000
  Cu3 Cu 0.03786 0.93832 0.55959 1.00000
  Cu4 Cu 0.56175 0.92989 0.08889 1.00000
  Cu5 Cu 0.61101 0.96014 0.66668 1.00000
  H1 H 0.62355 0.24347 0.54687 1.00000
  H2 H 0.17419 0.76732 0.09738 1.00000
  H3 H 0.61088 0.67847 0.53918 1.00000
  H4 H 0.32261 0.31262 0.78261 1.00000
  H5 H 0.80958 0.79784 0.22238 1.00000
  H6 H 0.82741 0.31712 0.22616 1.00000
  H7 H 0.28566 0.80042 0.73393 1.00000
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