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Y8TcAg2

Alexandria ALEX

Alex-ID: agm003528040 · Space group: C2/m (#12)

Basic Information

Formula
Y8TcAg2
Alex-ID
agm003528040
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.93
ų
Cell a
5.2557
Å
Cell b
6.9265
Å
Cell c
9.0928
Å
α angle
107.46
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8TcAg2
Y
8.00 · 72.7%
Tc
1.00 · 9.1%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.1259
eV/atom
Corrected total energy
-69.1584
eV
Raw total energy
-69.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0774
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Y3Tc Y YAg

Computed at

2022-03-18 14:59:02.158815

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: agm003528040).

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 agm003528040
data_agm003528040
_cell_length_a     5.25567
_cell_length_b     6.92653
_cell_length_c     9.09282
_cell_angle_alpha  107.45562
_cell_angle_beta   106.79817
_cell_angle_gamma  90.00000
_cell_volume       300.92895
_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 0.40890 0.56895 0.81780 1.00000
  Y2 Y 0.66053 0.96404 0.32106 1.00000
  Y3 Y 0.80371 0.70012 0.60742 1.00000
  Y4 Y 0.97262 0.20452 0.94525 1.00000
  Y5 Y 0.19629 0.29988 0.39258 1.00000
  Y6 Y 0.33947 0.03596 0.67894 1.00000
  Y7 Y 0.59110 0.43105 0.18220 1.00000
  Y8 Y 0.02738 0.79548 0.05476 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.81620 0.29239 0.63239 1.00000
  Ag2 Ag 0.18380 0.70761 0.36761 1.00000
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