Navigation

HEAS Data Platform · Materials Science Database

YEr3Ni2

Alexandria ALEX

Alex-ID: agm005606685 · Space group: C2/m (#12)

Basic Information

Formula
YEr3Ni2
Alex-ID
agm005606685
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.77
ų
Cell a
3.8742
Å
Cell b
8.1897
Å
Cell c
9.7875
Å
α angle
77.23
°
β angle
78.58
°
γ angle
76.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Ni2
Y
2.00 · 16.7%
Er
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.3064
eV/atom
Corrected total energy
-67.1153
eV
Raw total energy
-67.1153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
12.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

YEr2Ni ErNi

Computed at

2023-08-23 08:13:59.942718

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: agm005606685).

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 agm005606685
data_agm005606685
_cell_length_a     3.87423
_cell_length_b     8.18966
_cell_length_c     9.78747
_cell_angle_alpha  77.23064
_cell_angle_beta   78.58476
_cell_angle_gamma  76.31808
_cell_volume       290.77209
_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 0.84776 0.56091 0.74358 1.00000
  Y2 Y 0.15224 0.43909 0.25642 1.00000
  Er1 Er 0.15443 0.93737 0.75376 1.00000
  Er2 Er 0.84557 0.06263 0.24624 1.00000
  Er3 Er 0.41754 0.22327 0.94165 1.00000
  Er4 Er 0.58246 0.77673 0.05835 1.00000
  Er5 Er 0.58305 0.27349 0.56042 1.00000
  Er6 Er 0.41695 0.72651 0.43958 1.00000
  Ni1 Ni 0.23092 0.58785 0.95031 1.00000
  Ni2 Ni 0.76908 0.41215 0.04969 1.00000
  Ni3 Ni 0.76843 0.91305 0.55009 1.00000
  Ni4 Ni 0.23157 0.08695 0.44991 1.00000
Get direct link