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CaEr(NiH4)2

Alexandria ALEX

Alex-ID: agm004894572 · Space group: P-1 (#2)

Basic Information

Formula
CaEr(NiH4)2
Alex-ID
agm004894572
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.22
ų
Cell a
4.3117
Å
Cell b
4.3623
Å
Cell c
6.9048
Å
α angle
66.78
°
β angle
73.08
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr(NiH4)2
Ca
1.00 · 8.3%
Er
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.4163
eV/atom
Corrected total energy
-49.0462
eV
Raw total energy
-49.0462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_789_spg2

Decomposition

ErH3 CaH10 Er(NiH3)2 Ca4(NiH4)3

Computed at

2023-01-08 21:16:18.422165

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: agm004894572).

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 agm004894572
data_agm004894572
_cell_length_a     4.31170
_cell_length_b     4.36226
_cell_length_c     6.90477
_cell_angle_alpha  66.78031
_cell_angle_beta   73.07995
_cell_angle_gamma  71.71043
_cell_volume       111.21867
_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
  Ni1 Ni 0.15014 0.18179 0.32077 1.00000
  Ni2 Ni 0.84986 0.81821 0.67923 1.00000
  H1 H 0.05327 0.13111 0.58116 1.00000
  H2 H 0.35877 0.45029 0.22594 1.00000
  H3 H 0.94673 0.86889 0.41884 1.00000
  H4 H 0.86678 0.46112 0.20192 1.00000
  H5 H 0.13322 0.53888 0.79808 1.00000
  H6 H 0.44282 0.95564 0.19991 1.00000
  H7 H 0.55718 0.04436 0.80009 1.00000
  H8 H 0.64123 0.54971 0.77406 1.00000
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