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CaEr(CuH4)2

Alexandria ALEX

Alex-ID: agm007385449 · Space group: R-3m (#166)

Basic Information

Formula
CaEr(CuH4)2
Alex-ID
agm007385449
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.88
ų
Cell a
6.5958
Å
Cell b
6.5958
Å
Cell c
6.5958
Å
α angle
41.08
°
β angle
41.08
°
γ angle
41.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr(CuH4)2
Ca
1.00 · 8.3%
Er
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.2690
eV/atom
Corrected total energy
-44.0304
eV
Raw total energy
-44.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

CaH10 CaH2 ErH3 Cu

Computed at

2024-02-08 10:42:42

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: agm007385449).

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 agm007385449
data_agm007385449
_cell_length_a     6.59577
_cell_length_b     6.59577
_cell_length_c     6.59577
_cell_angle_alpha  41.08202
_cell_angle_beta   41.08202
_cell_angle_gamma  41.08202
_cell_volume       111.88250
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.76481 0.76481 0.76481 1.00000
  Cu2 Cu 0.23519 0.23519 0.23519 1.00000
  H1 H 0.85459 0.85459 0.85459 1.00000
  H2 H 0.54648 0.09727 0.54648 1.00000
  H3 H 0.14541 0.14541 0.14541 1.00000
  H4 H 0.09727 0.54648 0.54648 1.00000
  H5 H 0.90273 0.45352 0.45352 1.00000
  H6 H 0.54648 0.54648 0.09727 1.00000
  H7 H 0.45352 0.45352 0.90273 1.00000
  H8 H 0.45352 0.90273 0.45352 1.00000
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