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Y6Tc2Sn

Alexandria ALEX

Alex-ID: agm005697274 · Space group: Immm (#71)

Basic Information

Formula
Y6Tc2Sn
Alex-ID
agm005697274
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
481.96
ų
Cell a
8.5690
Å
Cell b
8.5690
Å
Cell c
8.5690
Å
α angle
104.78
°
β angle
112.07
°
γ angle
111.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Tc2Sn
Y
12.00 · 66.7%
Tc
4.00 · 22.2%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-131.5738
eV
Raw total energy
-131.5738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
21.1443
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Y3Tc YTc2 Y5Sn3

Computed at

2023-07-10 15:26:15.871979

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: agm005697274).

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 agm005697274
data_agm005697274
_cell_length_a     8.56905
_cell_length_b     8.56905
_cell_length_c     8.56905
_cell_angle_alpha  104.78351
_cell_angle_beta   112.06635
_cell_angle_gamma  111.66337
_cell_volume       481.95633
_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 0.52895 0.71887 0.81007 1.00000
  Y2 Y 0.47105 0.28113 0.18993 1.00000
  Y3 Y 0.09120 0.28113 0.81007 1.00000
  Y4 Y 0.90880 0.71887 0.18993 1.00000
  Y5 Y 0.78606 0.76178 0.54784 1.00000
  Y6 Y 0.21394 0.23822 0.45216 1.00000
  Y7 Y 0.21394 0.76178 0.97573 1.00000
  Y8 Y 0.78606 0.23822 0.02427 1.00000
  Y9 Y 0.70245 0.38300 0.68055 1.00000
  Y10 Y 0.29755 0.61700 0.31945 1.00000
  Y11 Y 0.29755 0.97810 0.68055 1.00000
  Y12 Y 0.70245 0.02190 0.31945 1.00000
  Tc1 Tc 0.50000 0.38590 0.88590 1.00000
  Tc2 Tc 0.50000 0.61410 0.11410 1.00000
  Tc3 Tc 0.63195 0.00000 0.63195 1.00000
  Tc4 Tc 0.36805 1.00000 0.36805 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
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