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Ta3Co4B7

Alexandria ALEX

Alex-ID: agm011961165 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ta3Co4B7
Alex-ID
agm011961165
Elements
3
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.05
ų
Cell a
9.3125
Å
Cell b
9.3125
Å
Cell c
8.8658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Co4B7
Ta
6.00 · 21.4%
Co
8.00 · 28.6%
B
14.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-238.5453
eV
Raw total energy
-238.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
17.4746
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

A3B4C7_9_spg63

Decomposition

TaCoB2 CoB

Computed at

2024-12-18 06:27:19

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: agm011961165).

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 agm011961165
data_agm011961165
_cell_length_a     9.31248
_cell_length_b     9.31248
_cell_length_c     8.86577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.23113
_cell_volume       260.04875
_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
  Ta1 Ta 0.19821 0.80179 0.25000 1.00000
  Ta2 Ta 0.80179 0.19821 0.75000 1.00000
  Ta3 Ta 0.08128 0.91872 0.55542 1.00000
  Ta4 Ta 0.91872 0.08128 0.44458 1.00000
  Ta5 Ta 0.91872 0.08128 0.05542 1.00000
  Ta6 Ta 0.08128 0.91872 0.94458 1.00000
  Co1 Co 0.04218 0.95782 0.25000 1.00000
  Co2 Co 0.95782 0.04218 0.75000 1.00000
  Co3 Co 0.34391 0.65609 0.25000 1.00000
  Co4 Co 0.65609 0.34391 0.75000 1.00000
  Co5 Co 0.30142 0.69858 0.50686 1.00000
  Co6 Co 0.69858 0.30142 0.49314 1.00000
  Co7 Co 0.69858 0.30142 0.00686 1.00000
  Co8 Co 0.30142 0.69858 0.99314 1.00000
  B1 B 0.45501 0.54499 0.25000 1.00000
  B2 B 0.54499 0.45501 0.75000 1.00000
  B3 B 0.39024 0.60976 0.64746 1.00000
  B4 B 0.60976 0.39024 0.35254 1.00000
  B5 B 0.60976 0.39024 0.14746 1.00000
  B6 B 0.39024 0.60976 0.85254 1.00000
  B7 B 0.21025 0.78975 0.64496 1.00000
  B8 B 0.78975 0.21025 0.35504 1.00000
  B9 B 0.78975 0.21025 0.14496 1.00000
  B10 B 0.21025 0.78975 0.85504 1.00000
  B11 B 0.48480 0.51520 0.59293 1.00000
  B12 B 0.51520 0.48480 0.40707 1.00000
  B13 B 0.51520 0.48480 0.09293 1.00000
  B14 B 0.48480 0.51520 0.90707 1.00000
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