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YZr2Ni9

Alexandria ALEX

Alex-ID: agm003537597 · Space group: R-3m (#166)

Basic Information

Formula
YZr2Ni9
Alex-ID
agm003537597
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.53
ų
Cell a
4.8984
Å
Cell b
4.8984
Å
Cell c
8.4532
Å
α angle
73.16
°
β angle
73.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2Ni9
Y
1.00 · 8.3%
Zr
2.00 · 16.7%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-80.6430
eV
Raw total energy
-80.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6359
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

YNi3 ZrNi3

Computed at

2022-03-19 02:43:29.760128

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: agm003537597).

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 agm003537597
data_agm003537597
_cell_length_a     4.89840
_cell_length_b     4.89840
_cell_length_c     8.45323
_cell_angle_alpha  73.15788
_cell_angle_beta   73.15788
_cell_angle_gamma  60.00000
_cell_volume       165.53347
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.86056 0.86056 0.41831 1.00000
  Zr2 Zr 0.13944 0.13944 0.58169 1.00000
  Ni1 Ni 0.66636 0.66636 0.00091 1.00000
  Ni2 Ni 0.33364 0.33364 0.99909 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41293 0.41293 0.25519 1.00000
  Ni5 Ni 0.91896 0.41293 0.25519 1.00000
  Ni6 Ni 0.41293 0.91896 0.25519 1.00000
  Ni7 Ni 0.58707 0.58707 0.74481 1.00000
  Ni8 Ni 0.58707 0.08104 0.74481 1.00000
  Ni9 Ni 0.08104 0.58707 0.74481 1.00000
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