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Y2Mn(Zn4Ni)3

Alexandria ALEX

Alex-ID: agm004498571 · Space group: R-3m (#166)

Basic Information

Formula
Y2Mn(Zn4Ni)3
Alex-ID
agm004498571
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.46
ų
Cell a
7.4432
Å
Cell b
7.4432
Å
Cell c
7.4432
Å
α angle
71.02
°
β angle
71.02
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mn(Zn4Ni)3
Y
2.00 · 11.1%
Mn
1.00 · 5.6%
Zn
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.5349
eV/atom
Formation energy
0.2510
eV/atom
Corrected total energy
-50.2684
eV
Raw total energy
-50.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3803
Total magnetisation
4.1726
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

Y3Zn22 YZn3 Y2Zn13Ni4 Mn

Computed at

2022-06-20 12:10:24.181234

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: agm004498571).

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 agm004498571
data_agm004498571
_cell_length_a     7.44322
_cell_length_b     7.44322
_cell_length_c     7.44322
_cell_angle_alpha  71.01856
_cell_angle_beta   71.01856
_cell_angle_gamma  71.01856
_cell_volume       357.46044
_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 0.59963 0.59963 0.59963 1.00000
  Y2 Y 0.40037 0.40037 0.40037 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.29471 0.29471 0.84575 1.00000
  Zn2 Zn 0.85665 0.85665 0.36826 1.00000
  Zn3 Zn 0.36826 0.85665 0.85665 1.00000
  Zn4 Zn 0.84575 0.29471 0.29471 1.00000
  Zn5 Zn 0.85665 0.36826 0.85665 1.00000
  Zn6 Zn 0.29471 0.84575 0.29471 1.00000
  Zn7 Zn 0.70529 0.70529 0.15425 1.00000
  Zn8 Zn 0.14335 0.14335 0.63174 1.00000
  Zn9 Zn 0.63174 0.14335 0.14335 1.00000
  Zn10 Zn 0.15425 0.70529 0.70529 1.00000
  Zn11 Zn 0.14335 0.63174 0.14335 1.00000
  Zn12 Zn 0.70529 0.15425 0.70529 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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