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ErZr3Ni2

Alexandria ALEX

Alex-ID: agm014634719 · Space group: C2/m (#12)

Basic Information

Formula
ErZr3Ni2
Alex-ID
agm014634719
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.67
ų
Cell a
7.6595
Å
Cell b
7.6595
Å
Cell c
10.6471
Å
α angle
53.36
°
β angle
126.64
°
γ angle
150.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZr3Ni2
Er
2.00 · 16.7%
Zr
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.2244
eV/atom
Corrected total energy
-86.2429
eV
Raw total energy
-86.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
10.8350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1850_spg12

Decomposition

Zr2Ni Er3Ni ErNi

Computed at

2025-04-14 05:39:34

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: agm014634719).

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 agm014634719
data_agm014634719
_cell_length_a     7.65950
_cell_length_b     7.65950
_cell_length_c     10.64713
_cell_angle_alpha  53.36290
_cell_angle_beta   126.63710
_cell_angle_gamma  150.13031
_cell_volume       244.66931
_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 0.85765 0.14235 0.26318 1.00000
  Er2 Er 0.14235 0.85765 0.73682 1.00000
  Zr1 Zr 0.14388 0.85612 0.23287 1.00000
  Zr2 Zr 0.85612 0.14388 0.76713 1.00000
  Zr3 Zr 0.42373 0.57627 0.05922 1.00000
  Zr4 Zr 0.57627 0.42373 0.94078 1.00000
  Zr5 Zr 0.58802 0.41198 0.44745 1.00000
  Zr6 Zr 0.41198 0.58802 0.55255 1.00000
  Ni1 Ni 0.22724 0.77276 0.05494 1.00000
  Ni2 Ni 0.77276 0.22724 0.94506 1.00000
  Ni3 Ni 0.76514 0.23486 0.44053 1.00000
  Ni4 Ni 0.23486 0.76514 0.55947 1.00000
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