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ErZnNi

Alexandria ALEX

Alex-ID: agm016797980 · Space group: Pmma (#51)

Basic Information

Formula
ErZnNi
Alex-ID
agm016797980
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
109.99
ų
Cell a
3.4658
Å
Cell b
4.1891
Å
Cell c
7.5759
Å
α angle
90.00
°
β angle
89.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnNi
Er
2.00 · 33.3%
Zn
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.4247
eV/atom
Corrected total energy
-25.7981
eV
Raw total energy
-25.7981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_86_spg129

Decomposition

ErZnNi

Computed at

2025-04-16 03:17:45

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: agm016797980).

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 agm016797980
data_agm016797980
_cell_length_a     3.46580
_cell_length_b     4.18906
_cell_length_c     7.57591
_cell_angle_alpha  90.00000
_cell_angle_beta   89.83310
_cell_angle_gamma  90.00000
_cell_volume       109.98985
_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 0.99892 0.75000 0.70954 1.00000
  Er2 Er 0.00108 0.25000 0.29046 1.00000
  Zn1 Zn 0.49781 0.25000 0.91183 1.00000
  Zn2 Zn 0.50219 0.75000 0.08817 1.00000
  Ni1 Ni 0.49939 0.25000 0.58691 1.00000
  Ni2 Ni 0.50061 0.75000 0.41309 1.00000
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