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Sm2ErNi3

Alexandria ALEX

Alex-ID: agm032238596 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2ErNi3
Alex-ID
agm032238596
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
239.24
ų
Cell a
4.8266
Å
Cell b
4.8266
Å
Cell c
11.8586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErNi3
Sm
4.00 · 33.3%
Er
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.3240
eV/atom
Corrected total energy
-66.6113
eV
Raw total energy
-66.6113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

ErNi SmNi

Computed at

2025-04-14 05:02:39

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: agm032238596).

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 agm032238596
data_agm032238596
_cell_length_a     4.82657
_cell_length_b     4.82657
_cell_length_c     11.85859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.24400
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.16985 1.00000
  Sm3 Sm 0.66667 0.33333 0.83015 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33333 0.66667 0.66462 1.00000
  Er2 Er 0.66667 0.33333 0.33538 1.00000
  Ni1 Ni 0.33333 0.66667 0.41491 1.00000
  Ni2 Ni 0.66667 0.33333 0.08930 1.00000
  Ni3 Ni 0.00000 0.00000 0.74454 1.00000
  Ni4 Ni 0.00000 0.00000 0.25546 1.00000
  Ni5 Ni 0.33333 0.66667 0.91070 1.00000
  Ni6 Ni 0.66667 0.33333 0.58509 1.00000
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