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Ti2MnAu

Alexandria ALEX

Alex-ID: agm002897451 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ti2MnAu
Alex-ID
agm002897451
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.87
ų
Cell a
3.8247
Å
Cell b
3.8247
Å
Cell c
9.8708
Å
α angle
78.83
°
β angle
78.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnAu
Mn
2.00 · 25.0%
Au
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6349
eV/atom
Formation energy
0.2770
eV/atom
Corrected total energy
-54.2576
eV
Raw total energy
-54.2576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.5413
Total magnetisation
4.0807
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti2MnAu

Computed at

2016-12-17 05:00:07

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: agm002897451).

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 agm002897451
data_agm002897451
_cell_length_a     3.82473
_cell_length_b     3.82473
_cell_length_c     9.87084
_cell_angle_alpha  78.82894
_cell_angle_beta   78.82894
_cell_angle_gamma  90.00000
_cell_volume       138.87052
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.61785 0.12500 0.25000 1.00000
  Ti2 Ti 0.13215 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.38215 0.75000 1.00000
  Ti4 Ti 0.87500 0.86785 0.75000 1.00000
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