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YbSi2Tc2B

Alexandria ALEX

Alex-ID: agm083099178 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YbSi2Tc2B
Alex-ID
agm083099178
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.46
ų
Cell a
4.2094
Å
Cell b
4.2094
Å
Cell c
5.2181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbSi2Tc2B
Yb
1.00 · 16.7%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%
B
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5557
eV/atom
Corrected total energy
-43.1158
eV
Raw total energy
-43.1158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1783
Total magnetisation
-0.1534
μB

Additional Information

Prototype ID

ABC2D2_29_spg123

Decomposition

YbSi2Tc2B

Computed at

2025-02-22 17:12:47

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: agm083099178).

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 agm083099178
data_agm083099178
_cell_length_a     4.20941
_cell_length_b     4.20941
_cell_length_c     5.21814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.46066
_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
  Yb1 Yb 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.26767 1.00000
  Si2 Si 0.50000 0.50000 0.73233 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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