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Ta2AgH7

Alexandria ALEX

Alex-ID: agm006200320 · Space group: P1 (#1)

Basic Information

Formula
Ta2AgH7
Alex-ID
agm006200320
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.44
ų
Cell a
4.9843
Å
Cell b
5.0903
Å
Cell c
5.2839
Å
α angle
122.86
°
β angle
62.91
°
γ angle
115.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2AgH7
H
7.00 · 70.0%
Ag
1.00 · 10.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
0.0642
eV/atom
Corrected total energy
-48.5928
eV
Raw total energy
-48.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2113
eV
DOS at Fermi level
1.1027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

TaH5 TaH2 Ag

Computed at

2023-10-15 17:56:05

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: agm006200320).

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 agm006200320
data_agm006200320
_cell_length_a     4.98432
_cell_length_b     5.09028
_cell_length_c     5.28390
_cell_angle_alpha  122.85505
_cell_angle_beta   62.90673
_cell_angle_gamma  115.04443
_cell_volume       97.43579
_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
  H1 H 0.18668 0.76985 0.21089 1.00000
  H2 H 0.75962 0.94377 0.78056 1.00000
  H3 H 0.46227 0.56218 0.72070 1.00000
  H4 H 0.95659 0.07982 0.24092 1.00000
  H5 H 0.46461 0.84028 0.49480 1.00000
  H6 H 0.48712 0.15385 0.27739 1.00000
  H7 H 0.99062 0.63638 0.75713 1.00000
  Ag1 Ag 0.97727 0.35421 0.98890 1.00000
  Ta1 Ta 0.32574 0.95499 0.92376 1.00000
  Ta2 Ta 0.62188 0.76207 0.07312 1.00000
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