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TcAg2

Alexandria ALEX

Alex-ID: agm005509894 · Space group: Imma (#74)

Basic Information

Formula
TcAg2
Alex-ID
agm005509894
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
223.70
ų
Cell a
2.6476
Å
Cell b
4.3305
Å
Cell c
19.5105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAg2
Tc
4.00 · 33.3%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.8120
eV/atom
Formation energy
0.8120
eV/atom
Corrected total energy
-54.5302
eV
Raw total energy
-54.5302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.7911
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2_1941_spg74

Decomposition

Ag Tc

Computed at

2023-05-04 09:15:00

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: agm005509894).

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 agm005509894
data_agm005509894
_cell_length_a     2.64765
_cell_length_b     4.33052
_cell_length_c     19.51051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.70146
_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
  Tc1 Tc 0.00000 0.25000 0.61262 1.00000
  Tc2 Tc 0.00000 0.75000 0.38738 1.00000
  Tc3 Tc 0.50000 0.25000 0.88738 1.00000
  Tc4 Tc 0.50000 0.75000 0.11262 1.00000
  Ag1 Ag 0.00000 0.25000 0.04096 1.00000
  Ag2 Ag 0.00000 0.25000 0.18563 1.00000
  Ag3 Ag 0.00000 0.75000 0.81437 1.00000
  Ag4 Ag 0.00000 0.75000 0.95904 1.00000
  Ag5 Ag 0.50000 0.25000 0.31437 1.00000
  Ag6 Ag 0.50000 0.25000 0.45904 1.00000
  Ag7 Ag 0.50000 0.75000 0.54096 1.00000
  Ag8 Ag 0.50000 0.75000 0.68563 1.00000
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