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Er7Cu3H2

Alexandria ALEX

Alex-ID: agm101511781 · Space group: P1 (#1)

Basic Information

Formula
Er7Cu3H2
Alex-ID
agm101511781
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.26
ų
Cell a
5.7459
Å
Cell b
6.1192
Å
Cell c
8.6896
Å
α angle
70.59
°
β angle
77.28
°
γ angle
62.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Cu3H2
Er
7.00 · 58.3%
Cu
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-53.2276
eV
Raw total energy
-53.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
12.0907
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_796_spg5

Decomposition

ErCu Er ErH2

Computed at

2025-05-16 10:40:51

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: agm101511781).

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 agm101511781
data_agm101511781
_cell_length_a     5.74593
_cell_length_b     6.11924
_cell_length_c     8.68955
_cell_angle_alpha  70.58504
_cell_angle_beta   77.27739
_cell_angle_gamma  62.71868
_cell_volume       255.26320
_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 0.37311 0.51702 0.48934 1.00000
  Er2 Er 0.36623 0.93134 0.67320 1.00000
  Er3 Er 0.98926 0.59244 0.84814 1.00000
  Er4 Er 0.62475 0.21953 0.85970 1.00000
  Er5 Er 0.80140 0.86892 0.27897 1.00000
  Er6 Er 0.47907 0.60831 0.10110 1.00000
  Er7 Er 0.12185 0.23425 0.26159 1.00000
  Cu1 Cu 0.08026 0.07881 0.98722 1.00000
  Cu2 Cu 0.89569 0.43189 0.55902 1.00000
  Cu3 Cu 0.85867 0.01677 0.55749 1.00000
  H1 H 0.30552 0.40822 0.02869 1.00000
  H2 H 0.60419 0.59251 0.85554 1.00000
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