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Er3Ni8Pt

Alexandria ALEX

Alex-ID: agm003584992 · Space group: R3m (#160)

Basic Information

Formula
Er3Ni8Pt
Alex-ID
agm003584992
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
173.03
ų
Cell a
4.9606
Å
Cell b
4.9606
Å
Cell c
8.6099
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ni8Pt
Er
3.00 · 25.0%
Ni
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.4777
eV/atom
Corrected total energy
-71.7802
eV
Raw total energy
-71.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

Er2Ni7 ErNi5 ErPt

Computed at

2022-04-03 15:01:03.716126

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: agm003584992).

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 agm003584992
data_agm003584992
_cell_length_a     4.96058
_cell_length_b     4.96058
_cell_length_c     8.60995
_cell_angle_alpha  73.25739
_cell_angle_beta   73.25739
_cell_angle_gamma  60.00000
_cell_volume       173.03482
_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 0.37702 0.37702 0.86893 1.00000
  Er2 Er 0.98925 0.98925 0.03224 1.00000
  Er3 Er 0.50811 0.50811 0.47568 1.00000
  Ni1 Ni 0.94158 0.43643 0.18557 1.00000
  Ni2 Ni 0.43993 0.93767 0.68472 1.00000
  Ni3 Ni 0.43643 0.43643 0.18557 1.00000
  Ni4 Ni 0.93767 0.93767 0.68472 1.00000
  Ni5 Ni 0.18773 0.18773 0.43680 1.00000
  Ni6 Ni 0.68799 0.68799 0.93603 1.00000
  Ni7 Ni 0.43643 0.94158 0.18557 1.00000
  Ni8 Ni 0.93767 0.43993 0.68472 1.00000
  Pt1 Pt 0.87018 0.87018 0.38946 1.00000
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