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Y4TcAg

Alexandria ALEX

Alex-ID: agm005803859 · Space group: P-1 (#2)

Basic Information

Formula
Y4TcAg
Alex-ID
agm005803859
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.21
ų
Cell a
6.4080
Å
Cell b
7.3776
Å
Cell c
8.5285
Å
α angle
110.10
°
β angle
109.25
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TcAg
Y
8.00 · 66.7%
Tc
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.1652
eV/atom
Corrected total energy
-80.1209
eV
Raw total energy
-80.1209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
10.5026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Y3Tc YAg

Computed at

2023-07-31 16:36:50.768137

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: agm005803859).

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 agm005803859
data_agm005803859
_cell_length_a     6.40800
_cell_length_b     7.37757
_cell_length_c     8.52852
_cell_angle_alpha  110.10382
_cell_angle_beta   109.24729
_cell_angle_gamma  105.07696
_cell_volume       324.20615
_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 0.79512 0.62976 0.76471 1.00000
  Y2 Y 0.07915 0.89599 0.25156 1.00000
  Y3 Y 0.70968 0.20361 0.34737 1.00000
  Y4 Y 0.38926 0.68212 0.01687 1.00000
  Y5 Y 0.61074 0.31788 0.98313 1.00000
  Y6 Y 0.29032 0.79639 0.65263 1.00000
  Y7 Y 0.92085 0.10401 0.74844 1.00000
  Y8 Y 0.20488 0.37024 0.23529 1.00000
  Tc1 Tc 0.25114 0.00658 0.99864 1.00000
  Tc2 Tc 0.74886 0.99342 0.00136 1.00000
  Ag1 Ag 0.73586 0.67807 0.38926 1.00000
  Ag2 Ag 0.26414 0.32193 0.61074 1.00000
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