Navigation

HEAS Data Platform · Materials Science Database

ErNi2H8Rh

Alexandria ALEX

Alex-ID: agm007274473 · Space group: P-1 (#2)

Basic Information

Formula
ErNi2H8Rh
Alex-ID
agm007274473
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.82
ų
Cell a
4.4151
Å
Cell b
3.7252
Å
Cell c
6.9280
Å
α angle
63.29
°
β angle
84.33
°
γ angle
69.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNi2H8Rh
Er
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-52.4640
eV
Raw total energy
-52.4640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
2.9304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

ErH6Rh NiH

Computed at

2024-03-05 23:16:50.551079

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: agm007274473).

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 agm007274473
data_agm007274473
_cell_length_a     4.41513
_cell_length_b     3.72516
_cell_length_c     6.92802
_cell_angle_alpha  63.28796
_cell_angle_beta   84.32501
_cell_angle_gamma  69.08542
_cell_volume       94.81962
_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 0.50000 1.00000
  Ni1 Ni 0.59387 0.44981 0.19249 1.00000
  Ni2 Ni 0.40613 0.55019 0.80751 1.00000
  H1 H 0.29571 0.11582 0.82167 1.00000
  H2 H 0.73869 0.52437 0.94568 1.00000
  H3 H 0.72363 0.18649 0.78080 1.00000
  H4 H 0.70429 0.88418 0.17833 1.00000
  H5 H 0.26131 0.47563 0.05432 1.00000
  H6 H 0.27637 0.81351 0.21920 1.00000
  H7 H 0.69391 0.18394 0.44235 1.00000
  H8 H 0.30609 0.81606 0.55765 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link