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Y3TaB7

Alexandria ALEX

Alex-ID: agm005992943 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y3TaB7
Alex-ID
agm005992943
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.66
ų
Cell a
3.5137
Å
Cell b
8.2323
Å
Cell c
9.5776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TaB7
Y
6.00 · 27.3%
Ta
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.5971
eV/atom
Corrected total energy
-169.1049
eV
Raw total energy
-169.1049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5442
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

YTaB4 Y YB2

Computed at

2023-08-11 13:50:51.172119

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: agm005992943).

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 agm005992943
data_agm005992943
_cell_length_a     3.51373
_cell_length_b     8.23234
_cell_length_c     9.57755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.32225
_cell_volume       270.65988
_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 0.10771 0.21542 0.44048 1.00000
  Y2 Y 0.89229 0.78458 0.55952 1.00000
  Y3 Y 0.24485 0.48970 0.75000 1.00000
  Y4 Y 0.75515 0.51030 0.25000 1.00000
  Y5 Y 0.10771 0.21542 0.05952 1.00000
  Y6 Y 0.89229 0.78458 0.94048 1.00000
  Ta1 Ta 0.94667 0.89333 0.25000 1.00000
  Ta2 Ta 0.05333 0.10667 0.75000 1.00000
  B1 B 0.45518 0.91037 0.75000 1.00000
  B2 B 0.54482 0.08963 0.25000 1.00000
  B3 B 0.48043 0.96087 0.40851 1.00000
  B4 B 0.51957 0.03913 0.59149 1.00000
  B5 B 0.51957 0.03913 0.90851 1.00000
  B6 B 0.48043 0.96087 0.09149 1.00000
  B7 B 0.36494 0.72989 0.35474 1.00000
  B8 B 0.63506 0.27011 0.64526 1.00000
  B9 B 0.27344 0.54687 0.46742 1.00000
  B10 B 0.72656 0.45313 0.53258 1.00000
  B11 B 0.72656 0.45313 0.96742 1.00000
  B12 B 0.27344 0.54687 0.03258 1.00000
  B13 B 0.36494 0.72989 0.14526 1.00000
  B14 B 0.63506 0.27011 0.85474 1.00000
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