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Ti2Mn16H

Alexandria ALEX

Alex-ID: agm006377271 · Space group: R3m (#160)

Basic Information

Formula
Ti2Mn16H
Alex-ID
agm006377271
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
209.35
ų
Cell a
6.0482
Å
Cell b
6.0482
Å
Cell c
6.0482
Å
α angle
78.42
°
β angle
78.42
°
γ angle
78.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn16H
Ti
2.00 · 10.5%
Mn
16.00 · 84.2%
H
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-164.3379
eV
Raw total energy
-164.3379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
22.4721
Total magnetisation
2.0803
μB

Additional Information

Prototype ID

AB2C16_0_spg160

Decomposition

TiMn2 Mn TiH2

Computed at

2025-05-27 13:07:43

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: agm006377271).

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 agm006377271
data_agm006377271
_cell_length_a     6.04816
_cell_length_b     6.04816
_cell_length_c     6.04816
_cell_angle_alpha  78.42418
_cell_angle_beta   78.42418
_cell_angle_gamma  78.42418
_cell_volume       209.34775
_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 0.31003 0.31003 0.31003 1.00000
  Ti2 Ti 0.68024 0.68024 0.68024 1.00000
  Mn1 Mn 0.31575 0.00409 0.65471 1.00000
  Mn2 Mn 0.00409 0.65471 0.31575 1.00000
  Mn3 Mn 0.65471 0.31575 0.00409 1.00000
  Mn4 Mn 0.00409 0.31575 0.65471 1.00000
  Mn5 Mn 0.31575 0.65471 0.00409 1.00000
  Mn6 Mn 0.65471 0.00409 0.31575 1.00000
  Mn7 Mn 0.72570 0.07201 0.72570 1.00000
  Mn8 Mn 0.07201 0.72570 0.72570 1.00000
  Mn9 Mn 0.72570 0.72570 0.07201 1.00000
  Mn10 Mn 0.38819 0.71991 0.38819 1.00000
  Mn11 Mn 0.71991 0.38819 0.38819 1.00000
  Mn12 Mn 0.38819 0.38819 0.71991 1.00000
  Mn13 Mn 0.00917 0.39624 0.00917 1.00000
  Mn14 Mn 0.39624 0.00917 0.00917 1.00000
  Mn15 Mn 0.00917 0.00917 0.39624 1.00000
  Mn16 Mn 0.98752 0.98752 0.98752 1.00000
  H1 H 0.14709 0.14709 0.14709 1.00000
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