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ErNi2H8Pt

Alexandria ALEX

Alex-ID: agm007274553 · Space group: P-1 (#2)

Basic Information

Formula
ErNi2H8Pt
Alex-ID
agm007274553
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.19
ų
Cell a
4.4656
Å
Cell b
5.0015
Å
Cell c
4.6030
Å
α angle
88.07
°
β angle
86.46
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNi2H8Pt
Er
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-51.4136
eV
Raw total energy
-51.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_613_spg2

Decomposition

Er(NiH3)2 Er(H3Pt)4 NiH

Computed at

2024-03-16 04:39:38.820893

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: agm007274553).

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 agm007274553
data_agm007274553
_cell_length_a     4.46565
_cell_length_b     5.00152
_cell_length_c     4.60298
_cell_angle_alpha  88.07009
_cell_angle_beta   86.45513
_cell_angle_gamma  75.21065
_cell_volume       99.19447
_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 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.36643 0.51688 0.75946 1.00000
  Ni2 Ni 0.63357 0.48312 0.24054 1.00000
  H1 H 0.83453 0.74095 0.16061 1.00000
  H2 H 0.62893 0.27303 0.94057 1.00000
  H3 H 0.94638 0.18754 0.31514 1.00000
  H4 H 0.16547 0.25905 0.83939 1.00000
  H5 H 0.37107 0.72697 0.05943 1.00000
  H6 H 0.05362 0.81246 0.68486 1.00000
  H7 H 0.68770 0.54477 0.57354 1.00000
  H8 H 0.31230 0.45523 0.42646 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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