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Er3Ni2Sn3Rh

Alexandria ALEX

Alex-ID: agm033903832 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Er3Ni2Sn3Rh
Alex-ID
agm033903832
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
180.94
ų
Cell a
7.4503
Å
Cell b
7.4503
Å
Cell c
3.7640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ni2Sn3Rh
Er
3.00 · 33.3%
Ni
2.00 · 22.2%
Sn
3.00 · 33.3%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7636
eV/atom
Corrected total energy
-51.4760
eV
Raw total energy
-51.4760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Er3Ni2Sn3Rh

Computed at

2024-11-02 03:24:08.624451

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: agm033903832).

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 agm033903832
data_agm033903832
_cell_length_a     7.45028
_cell_length_b     7.45028
_cell_length_c     3.76399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.93603
_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 0.40586 0.40467 0.50000 1.00000
  Er2 Er 0.99881 0.59414 0.50000 1.00000
  Er3 Er 0.59533 0.00119 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Sn1 Sn 0.25532 0.99536 0.00000 1.00000
  Sn2 Sn 0.74003 0.74468 0.00000 1.00000
  Sn3 Sn 0.00464 0.25997 0.00000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
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