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Er2Ni8P4H3

Alexandria ALEX

Alex-ID: agm073028016 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Er2Ni8P4H3
Alex-ID
agm073028016
Elements
4
Sites
17
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
190.79
ų
Cell a
7.2662
Å
Cell b
7.2662
Å
Cell c
3.6136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ni8P4H3
Er
2.00 · 11.8%
Ni
8.00 · 47.1%
P
4.00 · 23.5%
H
3.00 · 17.6%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.6718
eV/atom
Corrected total energy
-98.1763
eV
Raw total energy
-98.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D8_14_spg81

Decomposition

Er6Ni20P13 Ni12P4H Er(NiH3)2 Er2Ni12P7

Computed at

2024-10-28 22:56:11

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: agm073028016).

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 agm073028016
data_agm073028016
_cell_length_a     7.26624
_cell_length_b     7.26624
_cell_length_c     3.61356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.78954
_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 0.75018 1.00000
  Er2 Er 0.00000 0.50000 0.24982 1.00000
  Ni1 Ni 0.17987 0.07929 0.25079 1.00000
  Ni2 Ni 0.92071 0.17987 0.74921 1.00000
  Ni3 Ni 0.82013 0.92071 0.25079 1.00000
  Ni4 Ni 0.07929 0.82013 0.74921 1.00000
  Ni5 Ni 0.41719 0.32576 0.24642 1.00000
  Ni6 Ni 0.67424 0.41719 0.75358 1.00000
  Ni7 Ni 0.58281 0.67424 0.24642 1.00000
  Ni8 Ni 0.32576 0.58281 0.75358 1.00000
  P1 P 0.71525 0.22192 0.24851 1.00000
  P2 P 0.77808 0.71525 0.75149 1.00000
  P3 P 0.28475 0.77808 0.24851 1.00000
  P4 P 0.22192 0.28475 0.75149 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
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