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YErNi

Alexandria ALEX

Alex-ID: agm005636070 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YErNi
Alex-ID
agm005636070
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.29
ų
Cell a
3.5624
Å
Cell b
6.9049
Å
Cell c
6.6408
Å
α angle
110.30
°
β angle
89.97
°
γ angle
75.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErNi
Y
2.00 · 33.3%
Er
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-35.3279
eV
Raw total energy
-35.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
6.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

YEr2Ni Y3Ni ErNi

Computed at

2023-06-18 02:49:40.481383

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: agm005636070).

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 agm005636070
data_agm005636070
_cell_length_a     3.56235
_cell_length_b     6.90493
_cell_length_c     6.64083
_cell_angle_alpha  110.29845
_cell_angle_beta   89.96589
_cell_angle_gamma  75.05707
_cell_volume       147.29189
_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
  Y1 Y 0.69056 0.54103 0.06334 1.00000
  Y2 Y 0.12511 0.67356 0.57409 1.00000
  Er1 Er 0.38505 0.15236 0.57808 1.00000
  Er2 Er 0.43069 0.06220 0.05927 1.00000
  Ni1 Ni 0.79770 0.32882 0.37171 1.00000
  Ni2 Ni 0.01816 0.88574 0.26561 1.00000
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