Navigation

HEAS Data Platform · Materials Science Database

SmErNi

Alexandria ALEX

Alex-ID: agm005674461 · Space group: C2/m (#12)

Basic Information

Formula
SmErNi
Alex-ID
agm005674461
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.77
ų
Cell a
3.6717
Å
Cell b
6.9374
Å
Cell c
6.3808
Å
α angle
105.54
°
β angle
106.74
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErNi
Sm
2.00 · 33.3%
Er
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-31.7876
eV
Raw total energy
-31.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
6.1913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

ErNi Sm

Computed at

2023-06-19 14:40:06.882489

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: agm005674461).

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 agm005674461
data_agm005674461
_cell_length_a     3.67168
_cell_length_b     6.93741
_cell_length_c     6.38075
_cell_angle_alpha  105.53703
_cell_angle_beta   106.73983
_cell_angle_gamma  74.55187
_cell_volume       146.76735
_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 0.07311 0.53150 0.07373 1.00000
  Sm2 Sm 0.74274 0.68307 0.56364 1.00000
  Er1 Er 0.49433 0.21795 0.60251 1.00000
  Er2 Er 0.32140 0.99663 0.03486 1.00000
  Ni1 Ni 0.78520 0.28355 0.25006 1.00000
  Ni2 Ni 0.03048 0.93101 0.38730 1.00000
Get direct link