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Ti5(MnH)2

Alexandria ALEX

Alex-ID: agm007194093 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(MnH)2
Alex-ID
agm007194093
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.72
ų
Cell a
5.2159
Å
Cell b
5.2159
Å
Cell c
5.4468
Å
α angle
92.41
°
β angle
87.59
°
γ angle
133.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(MnH)2
Ti
5.00 · 55.6%
Mn
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.2261
eV/atom
Corrected total energy
-66.3286
eV
Raw total energy
-66.3286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
8.9315
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B2C5_581_spg12

Decomposition

TiMn Ti3Mn TiH2

Computed at

2025-05-26 20:21:30

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: agm007194093).

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 agm007194093
data_agm007194093
_cell_length_a     5.21587
_cell_length_b     5.21587
_cell_length_c     5.44676
_cell_angle_alpha  92.40622
_cell_angle_beta   87.59378
_cell_angle_gamma  133.30420
_cell_volume       107.72166
_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 0.29440 0.70560 0.81588 1.00000
  Ti2 Ti 0.70560 0.29440 0.18412 1.00000
  Ti3 Ti 0.41192 0.58808 0.31231 1.00000
  Ti4 Ti 0.58808 0.41192 0.68769 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.86132 0.13868 0.55957 1.00000
  Mn2 Mn 0.13868 0.86132 0.44043 1.00000
  H1 H 0.80494 0.19506 0.86447 1.00000
  H2 H 0.19506 0.80494 0.13553 1.00000
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