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Y2Mg2Zn15

Alexandria ALEX

Alex-ID: agm003301153 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Mg2Zn15
Alex-ID
agm003301153
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.88
ų
Cell a
6.8707
Å
Cell b
6.8707
Å
Cell c
6.8707
Å
α angle
82.60
°
β angle
82.60
°
γ angle
82.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mg2Zn15
Y
2.00 · 10.5%
Mg
2.00 · 10.5%
Zn
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-39.6325
eV
Raw total energy
-39.6325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Y2MgZn16 YMgZn4 Mg4Zn7

Computed at

2022-01-18 01:01:47.687620

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: agm003301153).

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 agm003301153
data_agm003301153
_cell_length_a     6.87071
_cell_length_b     6.87071
_cell_length_c     6.87071
_cell_angle_alpha  82.60078
_cell_angle_beta   82.60078
_cell_angle_gamma  82.60078
_cell_volume       316.88160
_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 0.34289 0.34289 0.34289 1.00000
  Y2 Y 0.65711 0.65711 0.65711 1.00000
  Mg1 Mg 0.10428 0.10428 0.10428 1.00000
  Mg2 Mg 0.89572 0.89572 0.89572 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.70317 0.29683 1.00000
  Zn5 Zn 0.70317 0.29683 0.00000 1.00000
  Zn6 Zn 0.29683 0.00000 0.70317 1.00000
  Zn7 Zn 0.29683 0.70317 0.00000 1.00000
  Zn8 Zn 0.70317 0.00000 0.29683 1.00000
  Zn9 Zn 0.00000 0.29683 0.70317 1.00000
  Zn10 Zn 0.16207 0.64534 0.64534 1.00000
  Zn11 Zn 0.64534 0.64534 0.16207 1.00000
  Zn12 Zn 0.64534 0.16207 0.64534 1.00000
  Zn13 Zn 0.83793 0.35466 0.35466 1.00000
  Zn14 Zn 0.35466 0.35466 0.83793 1.00000
  Zn15 Zn 0.35466 0.83793 0.35466 1.00000
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