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Ti10Mn

Alexandria ALEX

Alex-ID: agm012767460 · Space group: C2/m (#12)

Basic Information

Formula
Ti10Mn
Alex-ID
agm012767460
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.46
ų
Cell a
9.0262
Å
Cell b
9.0262
Å
Cell c
7.1572
Å
α angle
73.31
°
β angle
73.31
°
γ angle
19.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10Mn
Ti
10.00 · 90.9%
Mn
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0254
eV/atom
Corrected total energy
-88.3982
eV
Raw total energy
-88.3982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10_29_spg12

Decomposition

Ti3Mn Ti

Computed at

2024-06-28 00:03:27.311873

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: agm012767460).

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 agm012767460
data_agm012767460
_cell_length_a     9.02622
_cell_length_b     9.02622
_cell_length_c     7.15716
_cell_angle_alpha  73.30604
_cell_angle_beta   73.30604
_cell_angle_gamma  19.09231
_cell_volume       182.45964
_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 0.10732 0.10732 0.01410 1.00000
  Ti2 Ti 0.82312 0.82312 0.40498 1.00000
  Ti3 Ti 0.60791 0.60791 0.35081 1.00000
  Ti4 Ti 0.53405 0.53405 0.77602 1.00000
  Ti5 Ti 0.39209 0.39209 0.64919 1.00000
  Ti6 Ti 0.17688 0.17688 0.59502 1.00000
  Ti7 Ti 0.89268 0.89268 0.98590 1.00000
  Ti8 Ti 0.46595 0.46595 0.22398 1.00000
  Ti9 Ti 0.74853 0.74853 0.83262 1.00000
  Ti10 Ti 0.25147 0.25147 0.16738 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
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