Navigation

HEAS Data Platform · Materials Science Database

ErNi2H7

Alexandria ALEX

Alex-ID: agm006199833 · Space group: P1 (#1)

Basic Information

Formula
ErNi2H7
Alex-ID
agm006199833
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.93
ų
Cell a
7.0947
Å
Cell b
3.4667
Å
Cell c
4.7162
Å
α angle
47.96
°
β angle
74.71
°
γ angle
94.12
°

Composition

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

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-40.8116
eV
Raw total energy
-40.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1562
eV
DOS at Fermi level
1.3309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_809_spg12

Decomposition

Er(NiH3)2 H2

Computed at

2023-11-24 01:05:37

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: agm006199833).

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 agm006199833
data_agm006199833
_cell_length_a     7.09468
_cell_length_b     3.46672
_cell_length_c     4.71622
_cell_angle_alpha  47.95528
_cell_angle_beta   74.71260
_cell_angle_gamma  94.12294
_cell_volume       77.93487
_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
  Ni1 Ni 0.73844 0.73946 0.73849 1.00000
  Ni2 Ni 0.31709 0.45550 0.16495 1.00000
  H1 H 0.42895 0.35827 0.44757 1.00000
  H2 H 0.21058 0.69528 0.33761 1.00000
  H3 H 0.77884 0.27430 0.20777 1.00000
  H4 H 0.21457 0.66219 0.85137 1.00000
  H5 H 0.49305 0.49698 0.83932 1.00000
  H6 H 0.53598 0.54425 0.19706 1.00000
  H7 H 0.77951 0.28503 0.70001 1.00000
  Er1 Er 0.00300 0.98873 0.01584 1.00000
Get direct link