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ErNi2H7

Alexandria ALEX

Alex-ID: agm006200873 · Space group: Cm (#8)

Basic Information

Formula
ErNi2H7
Alex-ID
agm006200873
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.35
ų
Cell a
4.9207
Å
Cell b
6.3572
Å
Cell c
4.5329
Å
α angle
139.68
°
β angle
56.92
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNi2H7
H
7.00 · 70.0%
Er
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.2498
eV/atom
Corrected total energy
-41.3069
eV
Raw total energy
-41.3069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2987
eV
DOS at Fermi level
1.3433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_546_spg65

Decomposition

Er(NiH3)2 H2

Computed at

2023-11-24 04:46:03

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: agm006200873).

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 agm006200873
data_agm006200873
_cell_length_a     4.92073
_cell_length_b     6.35722
_cell_length_c     4.53295
_cell_angle_alpha  139.67968
_cell_angle_beta   56.91810
_cell_angle_gamma  118.66883
_cell_volume       76.34885
_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
  H1 H 0.01363 0.81125 0.31948 1.00000
  H2 H 0.88197 0.81137 0.58455 1.00000
  H3 H 0.44632 0.61161 0.71131 1.00000
  H4 H 0.97737 0.14004 0.32947 1.00000
  H5 H 0.42749 0.85157 0.49311 1.00000
  H6 H 0.52694 0.13833 0.23018 1.00000
  H7 H 0.90359 0.61045 0.79428 1.00000
  Er1 Er 0.14488 0.34255 0.98390 1.00000
  Ni1 Ni 0.23485 0.87069 0.95192 1.00000
  Ni2 Ni 0.67536 0.86952 0.06998 1.00000
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