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TiMnW

Alexandria ALEX

Alex-ID: agm005665887 · Space group: C2/m (#12)

Basic Information

Formula
TiMnW
Alex-ID
agm005665887
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.97
ų
Cell a
3.0480
Å
Cell b
6.2593
Å
Cell c
5.1208
Å
α angle
91.39
°
β angle
107.31
°
γ angle
104.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnW
Ti
2.00 · 33.3%
Mn
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3011
eV/atom
Formation energy
0.0969
eV/atom
Corrected total energy
-59.4541
eV
Raw total energy
-59.4541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.6601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

Ti5Mn6W Ti3Mn4W TiW4

Computed at

2023-06-18 13:19:08.694639

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: agm005665887).

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 agm005665887
data_agm005665887
_cell_length_a     3.04804
_cell_length_b     6.25932
_cell_length_c     5.12084
_cell_angle_alpha  91.38701
_cell_angle_beta   107.31407
_cell_angle_gamma  104.09208
_cell_volume       89.97053
_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 0.76716 0.84526 0.68906 1.00000
  Ti2 Ti 0.23284 0.15474 0.31094 1.00000
  Mn1 Mn 0.48048 0.83273 0.12824 1.00000
  Mn2 Mn 0.51952 0.16727 0.87176 1.00000
  W1 W 0.89960 0.55665 0.24256 1.00000
  W2 W 0.10040 0.44335 0.75744 1.00000
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