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Ti2MnAg2

Alexandria ALEX

Alex-ID: agm014354716 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2MnAg2
Alex-ID
agm014354716
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.40
ų
Cell a
9.2788
Å
Cell b
9.2788
Å
Cell c
9.2788
Å
α angle
161.62
°
β angle
161.62
°
γ angle
26.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnAg2
Ti
2.00 · 40.0%
Mn
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-31.2678
eV
Raw total energy
-31.2678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7551
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Ti3Mn2Ag Ag TiAg

Computed at

2024-08-05 03:46:06.105990

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: agm014354716).

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 agm014354716
data_agm014354716
_cell_length_a     9.27876
_cell_length_b     9.27876
_cell_length_c     9.27876
_cell_angle_alpha  161.61971
_cell_angle_beta   161.61971
_cell_angle_gamma  26.10761
_cell_volume       79.40192
_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
  Ti1 Ti 0.07921 0.07921 0.00000 1.00000
  Ti2 Ti 0.92079 0.92079 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.69289 0.69289 0.00000 1.00000
  Ag2 Ag 0.30711 0.30711 0.00000 1.00000
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