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Er(Ni3P2)2

Alexandria ALEX

Alex-ID: agm003662089 · Space group: P-6m2 (#187)

Basic Information

Formula
Er(Ni3P2)2
Alex-ID
agm003662089
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
136.13
ų
Cell a
3.6037
Å
Cell b
6.6046
Å
Cell c
6.6046
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Ni3P2)2
Er
1.00 · 9.1%
Ni
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.6901
eV/atom
Corrected total energy
-68.4963
eV
Raw total energy
-68.4963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

NiP2 Er2Ni12P7 Er(NiP)2

Computed at

2022-04-08 12:36:11.197475

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: agm003662089).

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 agm003662089
data_agm003662089
_cell_length_a     3.60366
_cell_length_b     6.60461
_cell_length_c     6.60461
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.13482
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.53629 0.07257 1.00000
  Ni2 Ni 0.50000 0.59601 0.79800 1.00000
  Ni3 Ni 0.00000 0.53629 0.46371 1.00000
  Ni4 Ni 0.00000 0.92743 0.46371 1.00000
  Ni5 Ni 0.50000 0.20200 0.79800 1.00000
  Ni6 Ni 0.50000 0.20200 0.40399 1.00000
  P1 P 0.50000 0.81123 0.62245 1.00000
  P2 P 0.50000 0.37755 0.18877 1.00000
  P3 P 0.50000 0.81123 0.18877 1.00000
  P4 P 0.00000 0.33333 0.66667 1.00000
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