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Y4ZnTc

Alexandria ALEX

Alex-ID: agm005803938 · Space group: C2/c (#15)

Basic Information

Formula
Y4ZnTc
Alex-ID
agm005803938
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.80
ų
Cell a
6.3124
Å
Cell b
7.5381
Å
Cell c
7.5381
Å
α angle
112.56
°
β angle
98.31
°
γ angle
98.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ZnTc
Y
8.00 · 66.7%
Zn
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.1647
eV/atom
Corrected total energy
-76.9696
eV
Raw total energy
-76.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
10.0530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y3Tc YZn

Computed at

2023-07-31 17:17:59.646017

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: agm005803938).

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 agm005803938
data_agm005803938
_cell_length_a     6.31241
_cell_length_b     7.53807
_cell_length_c     7.53808
_cell_angle_alpha  112.56399
_cell_angle_beta   98.31416
_cell_angle_gamma  98.31411
_cell_volume       319.79559
_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 0.91257 0.62927 0.78865 1.00000
  Y2 Y 0.03772 0.93167 0.27701 1.00000
  Y3 Y 0.58743 0.21135 0.37073 1.00000
  Y4 Y 0.46228 0.72299 0.06833 1.00000
  Y5 Y 0.53772 0.27701 0.93167 1.00000
  Y6 Y 0.41257 0.78865 0.62927 1.00000
  Y7 Y 0.96228 0.06833 0.72299 1.00000
  Y8 Y 0.08743 0.37073 0.21135 1.00000
  Zn1 Zn 0.75000 0.62797 0.37203 1.00000
  Zn2 Zn 0.25000 0.37203 0.62797 1.00000
  Tc1 Tc 0.25000 0.99798 0.00202 1.00000
  Tc2 Tc 0.75000 0.00202 0.99798 1.00000
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