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ErIn2NiH8

Alexandria ALEX

Alex-ID: agm007227019 · Space group: P-1 (#2)

Basic Information

Formula
ErIn2NiH8
Alex-ID
agm007227019
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.72
ų
Cell a
4.1145
Å
Cell b
5.8479
Å
Cell c
6.1766
Å
α angle
104.27
°
β angle
110.85
°
γ angle
95.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIn2NiH8
Er
1.00 · 8.3%
In
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-42.8303
eV
Raw total energy
-42.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

InH2 Er(NiH3)2 ErH3 In

Computed at

2025-04-28 19:01:13

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: agm007227019).

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 agm007227019
data_agm007227019
_cell_length_a     4.11454
_cell_length_b     5.84788
_cell_length_c     6.17662
_cell_angle_alpha  104.26773
_cell_angle_beta   110.84568
_cell_angle_gamma  95.66439
_cell_volume       131.72391
_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 0.00000 0.50000 0.00000 1.00000
  In1 In 0.35059 0.73433 0.60459 1.00000
  In2 In 0.64941 0.26567 0.39541 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.71745 0.09148 0.80964 1.00000
  H2 H 0.74478 0.83587 0.05372 1.00000
  H3 H 0.99993 0.22651 0.21045 1.00000
  H4 H 0.28255 0.90852 0.19036 1.00000
  H5 H 0.25522 0.16413 0.94628 1.00000
  H6 H 0.00007 0.77349 0.78955 1.00000
  H7 H 0.60323 0.52039 0.19323 1.00000
  H8 H 0.39677 0.47961 0.80677 1.00000
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