Navigation

HEAS Data Platform · Materials Science Database

Ti5Mn3H

Alexandria ALEX

Alex-ID: agm006919092 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ti5Mn3H
Alex-ID
agm006919092
Elements
3
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
239.28
ų
Cell a
7.4359
Å
Cell b
7.4359
Å
Cell c
8.2147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Mn3H
Ti
10.00 · 55.6%
Mn
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-142.1663
eV
Raw total energy
-142.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
18.4744
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C5_855_spg36

Decomposition

TiMn Ti3Mn TiH2

Computed at

2025-05-28 07:02:39

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: agm006919092).

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 agm006919092
data_agm006919092
_cell_length_a     7.43593
_cell_length_b     7.43593
_cell_length_c     8.21472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.21040
_cell_volume       239.28230
_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 0.35595 0.64405 0.98334 1.00000
  Ti2 Ti 0.67219 0.32781 0.13480 1.00000
  Ti3 Ti 0.47393 0.52607 0.27378 1.00000
  Ti4 Ti 0.26589 0.73411 0.30579 1.00000
  Ti5 Ti 0.98391 0.01609 0.52261 1.00000
  Ti6 Ti 0.64405 0.35595 0.48334 1.00000
  Ti7 Ti 0.32781 0.67219 0.63480 1.00000
  Ti8 Ti 0.52607 0.47393 0.77378 1.00000
  Ti9 Ti 0.73411 0.26589 0.80579 1.00000
  Ti10 Ti 0.01609 0.98391 0.02261 1.00000
  Mn1 Mn 0.81674 0.18326 0.45482 1.00000
  Mn2 Mn 0.18326 0.81674 0.95482 1.00000
  Mn3 Mn 0.88209 0.11791 0.20496 1.00000
  Mn4 Mn 0.09154 0.90846 0.28003 1.00000
  Mn5 Mn 0.11791 0.88209 0.70496 1.00000
  Mn6 Mn 0.90846 0.09154 0.78003 1.00000
  H1 H 0.50248 0.49752 0.01978 1.00000
  H2 H 0.49752 0.50248 0.51978 1.00000
Get direct link