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Tc2AgH7

Alexandria ALEX

Alex-ID: agm006200396 · Space group: P-1 (#2)

Basic Information

Formula
Tc2AgH7
Alex-ID
agm006200396
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.29
ų
Cell a
4.8569
Å
Cell b
4.8070
Å
Cell c
4.9848
Å
α angle
118.93
°
β angle
58.68
°
γ angle
117.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2AgH7
H
7.00 · 70.0%
Tc
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
0.1462
eV/atom
Corrected total energy
-44.7998
eV
Raw total energy
-44.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1382
eV
DOS at Fermi level
4.5778
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Tc4H3 H2 Ag

Computed at

2023-12-13 15:47:43

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: agm006200396).

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 agm006200396
data_agm006200396
_cell_length_a     4.85691
_cell_length_b     4.80703
_cell_length_c     4.98479
_cell_angle_alpha  118.93009
_cell_angle_beta   58.67890
_cell_angle_gamma  117.88731
_cell_volume       83.29446
_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 0.22814 0.84740 0.26702 1.00000
  H2 H 0.71859 0.86541 0.72683 1.00000
  H3 H 0.56502 0.31962 0.74097 1.00000
  H4 H 0.91478 0.02529 0.23415 1.00000
  H5 H 0.47363 0.85483 0.49618 1.00000
  H6 H 0.38238 0.39149 0.25201 1.00000
  H7 H 0.03108 0.68581 0.75905 1.00000
  Tc1 Tc 0.33695 0.99660 0.94780 1.00000
  Tc2 Tc 0.60944 0.71455 0.04529 1.00000
  Ag1 Ag 0.97238 0.35639 0.99886 1.00000
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