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Er3Ni2Sn3Pd

Alexandria ALEX

Alex-ID: agm034659875 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Er3Ni2Sn3Pd
Alex-ID
agm034659875
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
183.29
ų
Cell a
7.4436
Å
Cell b
7.4436
Å
Cell c
3.8199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ni2Sn3Pd
Er
3.00 · 33.3%
Ni
2.00 · 22.2%
Sn
3.00 · 33.3%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.7679
eV/atom
Corrected total energy
-49.3684
eV
Raw total energy
-49.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Er3NiSn3Pd2 ErNiSn

Computed at

2024-11-02 03:30:03.851311

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: agm034659875).

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 agm034659875
data_agm034659875
_cell_length_a     7.44356
_cell_length_b     7.44356
_cell_length_c     3.81994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.29408
_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 0.65896 0.92520 0.00000 1.00000
  Er2 Er 0.07480 0.73377 0.00000 1.00000
  Er3 Er 0.26623 0.34104 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.50000 1.00000
  Sn1 Sn 0.92400 0.33710 0.50000 1.00000
  Sn2 Sn 0.66290 0.58690 0.50000 1.00000
  Sn3 Sn 0.41310 0.07600 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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