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Y3TcB7

Alexandria ALEX

Alex-ID: agm005992996 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y3TcB7
Alex-ID
agm005992996
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.51
ų
Cell a
3.5444
Å
Cell b
8.1068
Å
Cell c
9.3623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TcB7
Y
6.00 · 27.3%
Tc
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6252
eV/atom
Corrected total energy
-166.7489
eV
Raw total energy
-166.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4606
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

Y3TcB7

Computed at

2023-08-11 13:51:51.573964

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: agm005992996).

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 agm005992996
data_agm005992996
_cell_length_a     3.54443
_cell_length_b     8.10685
_cell_length_c     9.36231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.62724
_cell_volume       262.51112
_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 0.10492 0.20984 0.44004 1.00000
  Y2 Y 0.89508 0.79016 0.55996 1.00000
  Y3 Y 0.24140 0.48281 0.75000 1.00000
  Y4 Y 0.75860 0.51719 0.25000 1.00000
  Y5 Y 0.10492 0.20984 0.05996 1.00000
  Y6 Y 0.89508 0.79016 0.94004 1.00000
  Tc1 Tc 0.94672 0.89344 0.25000 1.00000
  Tc2 Tc 0.05328 0.10656 0.75000 1.00000
  B1 B 0.45833 0.91666 0.75000 1.00000
  B2 B 0.54167 0.08334 0.25000 1.00000
  B3 B 0.47919 0.95838 0.40426 1.00000
  B4 B 0.52081 0.04162 0.59574 1.00000
  B5 B 0.52081 0.04162 0.90426 1.00000
  B6 B 0.47919 0.95838 0.09574 1.00000
  B7 B 0.36833 0.73666 0.34920 1.00000
  B8 B 0.63167 0.26334 0.65080 1.00000
  B9 B 0.27316 0.54633 0.46658 1.00000
  B10 B 0.72684 0.45367 0.53342 1.00000
  B11 B 0.72684 0.45367 0.96658 1.00000
  B12 B 0.27316 0.54633 0.03342 1.00000
  B13 B 0.36833 0.73666 0.15080 1.00000
  B14 B 0.63167 0.26334 0.84920 1.00000
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