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CaEr(CuH3)2

Alexandria ALEX

Alex-ID: agm007473890 · Space group: C2/c (#15)

Basic Information

Formula
CaEr(CuH3)2
Alex-ID
agm007473890
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
198.32
ų
Cell a
5.9853
Å
Cell b
5.9853
Å
Cell c
5.9152
Å
α angle
79.36
°
β angle
79.36
°
γ angle
101.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr(CuH3)2
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.3630
eV/atom
Corrected total energy
-75.9067
eV
Raw total energy
-75.9067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaH10 CaH2 ErH3 Cu

Computed at

2024-06-24 11:59:56.460069

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: agm007473890).

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 agm007473890
data_agm007473890
_cell_length_a     5.98533
_cell_length_b     5.98533
_cell_length_c     5.91516
_cell_angle_alpha  79.35986
_cell_angle_beta   79.35986
_cell_angle_gamma  101.81654
_cell_volume       198.32386
_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 0.41877 0.58123 0.25000 1.00000
  Ca2 Ca 0.58123 0.41877 0.75000 1.00000
  Er1 Er 0.83377 0.16623 0.25000 1.00000
  Er2 Er 0.16623 0.83377 0.75000 1.00000
  Cu1 Cu 0.06069 0.29802 0.71516 1.00000
  Cu2 Cu 0.70198 0.93931 0.78484 1.00000
  Cu3 Cu 0.93931 0.70198 0.28484 1.00000
  Cu4 Cu 0.29802 0.06069 0.21516 1.00000
  H1 H 0.44827 0.91348 0.37069 1.00000
  H2 H 0.08652 0.55173 0.12931 1.00000
  H3 H 0.55173 0.08652 0.62931 1.00000
  H4 H 0.91348 0.44827 0.87069 1.00000
  H5 H 0.15515 0.18184 0.43875 1.00000
  H6 H 0.81816 0.84485 0.06125 1.00000
  H7 H 0.84485 0.81816 0.56125 1.00000
  H8 H 0.18184 0.15515 0.93875 1.00000
  H9 H 0.53991 0.28113 0.12244 1.00000
  H10 H 0.71887 0.46009 0.37756 1.00000
  H11 H 0.46009 0.71887 0.87756 1.00000
  H12 H 0.28113 0.53991 0.62244 1.00000
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