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Ti2AgMo

Alexandria ALEX

Alex-ID: agm002897487 · Space group: I-42d (#122)

Basic Information

Formula
Ti2AgMo
Alex-ID
agm002897487
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.43
ų
Cell a
3.9592
Å
Cell b
3.9592
Å
Cell c
9.5688
Å
α angle
78.06
°
β angle
78.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AgMo
Mo
2.00 · 25.0%
Ag
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7495
eV/atom
Formation energy
0.6493
eV/atom
Corrected total energy
-53.7503
eV
Raw total energy
-53.7503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4940
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti2Ag Ti2Ag2Mo Ti3Mo2

Computed at

2016-12-17 04:21:03

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: agm002897487).

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 agm002897487
data_agm002897487
_cell_length_a     3.95921
_cell_length_b     3.95921
_cell_length_c     9.56878
_cell_angle_alpha  78.06033
_cell_angle_beta   78.06033
_cell_angle_gamma  90.00000
_cell_volume       143.43065
_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
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.60903 0.12500 0.25000 1.00000
  Ti2 Ti 0.14097 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.39097 0.75000 1.00000
  Ti4 Ti 0.87500 0.85903 0.75000 1.00000
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