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YTc3

Alexandria ALEX

Alex-ID: agm005496970 · Space group: Cmcm (#63)

Basic Information

Formula
YTc3
Alex-ID
agm005496970
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.15
ų
Cell a
5.7222
Å
Cell b
5.7222
Å
Cell c
4.4275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTc3
Y
2.00 · 25.0%
Tc
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3628
eV/atom
Formation energy
0.2308
eV/atom
Corrected total energy
-73.2758
eV
Raw total energy
-73.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.6379
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_1764_spg12

Decomposition

YTc2 Tc

Computed at

2023-03-19 05:02:18.834083

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: agm005496970).

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 agm005496970
data_agm005496970
_cell_length_a     5.72221
_cell_length_b     5.72221
_cell_length_c     4.42754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.91501
_cell_volume       137.14559
_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 0.62853 0.37147 0.25000 1.00000
  Y2 Y 0.37147 0.62853 0.75000 1.00000
  Tc1 Tc 0.35600 0.10648 0.75000 1.00000
  Tc2 Tc 0.89022 0.10978 0.75000 1.00000
  Tc3 Tc 0.10648 0.35600 0.25000 1.00000
  Tc4 Tc 0.89352 0.64400 0.75000 1.00000
  Tc5 Tc 0.10978 0.89022 0.25000 1.00000
  Tc6 Tc 0.64400 0.89352 0.25000 1.00000
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