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Ta7Co3H2

Alexandria ALEX

Alex-ID: agm101172913 · Space group: P1 (#1)

Basic Information

Formula
Ta7Co3H2
Alex-ID
agm101172913
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.00
ų
Cell a
5.0871
Å
Cell b
5.1426
Å
Cell c
7.5036
Å
α angle
76.19
°
β angle
73.63
°
γ angle
62.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta7Co3H2
Ta
7.00 · 58.3%
Co
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-112.6809
eV
Raw total energy
-112.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
7.6220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_698_spg1

Decomposition

Ta2Co Ta7Co6 TaH

Computed at

2025-05-16 09:31:17

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: agm101172913).

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 agm101172913
data_agm101172913
_cell_length_a     5.08708
_cell_length_b     5.14264
_cell_length_c     7.50358
_cell_angle_alpha  76.18551
_cell_angle_beta   73.63454
_cell_angle_gamma  62.01160
_cell_volume       164.99879
_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 0.28917 0.50821 0.44404 1.00000
  Ta2 Ta 0.00344 0.22945 0.25302 1.00000
  Ta3 Ta 0.67907 0.87073 0.25458 1.00000
  Ta4 Ta 0.42017 0.55308 0.06711 1.00000
  Ta5 Ta 0.02079 0.68140 0.83440 1.00000
  Ta6 Ta 0.70951 0.48616 0.64726 1.00000
  Ta7 Ta 0.41568 0.09813 0.83801 1.00000
  Co1 Co 0.91500 0.13931 0.94035 1.00000
  Co2 Co 0.76940 0.97928 0.53841 1.00000
  Co3 Co 0.23861 0.99526 0.56484 1.00000
  H1 H 0.64665 0.78075 0.01986 1.00000
  H2 H 0.39252 0.17825 0.09811 1.00000
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