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Y2Tm(Zn4Cu)3

Alexandria ALEX

Alex-ID: agm004498522 · Space group: R-3m (#166)

Basic Information

Formula
Y2Tm(Zn4Cu)3
Alex-ID
agm004498522
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.60
ų
Cell a
9.9299
Å
Cell b
9.9299
Å
Cell c
9.9299
Å
α angle
38.09
°
β angle
38.09
°
γ angle
38.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm(Zn4Cu)3
Y
2.00 · 11.1%
Tm
1.00 · 5.6%
Zn
12.00 · 66.7%
Cu
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-45.3190
eV
Raw total energy
-45.3190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.8611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_100_spg166

Decomposition

TmZn3 YZn3 YZn9Cu2 YZn3Cu2

Computed at

2022-06-19 09:31:52.461023

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: agm004498522).

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 agm004498522
data_agm004498522
_cell_length_a     9.92991
_cell_length_b     9.92991
_cell_length_c     9.92991
_cell_angle_alpha  38.09430
_cell_angle_beta   38.09430
_cell_angle_gamma  38.09430
_cell_volume       334.60021
_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 0.64296 0.64296 0.64296 1.00000
  Y2 Y 0.35704 0.35704 0.35704 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.32098 0.32098 0.71860 1.00000
  Zn2 Zn 0.87370 0.87370 0.46593 1.00000
  Zn3 Zn 0.46593 0.87370 0.87370 1.00000
  Zn4 Zn 0.71860 0.32098 0.32098 1.00000
  Zn5 Zn 0.87370 0.46593 0.87370 1.00000
  Zn6 Zn 0.32098 0.71860 0.32098 1.00000
  Zn7 Zn 0.67902 0.67902 0.28140 1.00000
  Zn8 Zn 0.12630 0.12630 0.53407 1.00000
  Zn9 Zn 0.53407 0.12630 0.12630 1.00000
  Zn10 Zn 0.28140 0.67902 0.67902 1.00000
  Zn11 Zn 0.12630 0.53407 0.12630 1.00000
  Zn12 Zn 0.67902 0.28140 0.67902 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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