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Tc2Ag2Mo

Alexandria ALEX

Alex-ID: agm005411033 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc2Ag2Mo
Alex-ID
agm005411033
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.74
ų
Cell a
7.5698
Å
Cell b
7.5698
Å
Cell c
7.5698
Å
α angle
153.25
°
β angle
153.25
°
γ angle
38.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ag2Mo
Tc
2.00 · 40.0%
Ag
2.00 · 40.0%
Mo
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0489
eV/atom
Formation energy
1.0489
eV/atom
Corrected total energy
-32.0209
eV
Raw total energy
-32.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
5.2271
Total magnetisation
1.3261
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Tc Ag Mo

Computed at

2023-03-17 18:23:30.448610

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: agm005411033).

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 agm005411033
data_agm005411033
_cell_length_a     7.56983
_cell_length_b     7.56983
_cell_length_c     7.56983
_cell_angle_alpha  153.25001
_cell_angle_beta   153.25001
_cell_angle_gamma  38.19062
_cell_volume       87.73593
_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 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.59675 0.59675 0.00000 1.00000
  Ag2 Ag 0.40325 0.40325 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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