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TiMnH4

Alexandria ALEX

Alex-ID: agm003754394 · Space group: C2/c (#15)

Basic Information

Formula
TiMnH4
Alex-ID
agm003754394
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
84.31
ų
Cell a
5.1892
Å
Cell b
5.2343
Å
Cell c
4.4890
Å
α angle
104.56
°
β angle
104.10
°
γ angle
125.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnH4
Ti
2.00 · 16.7%
Mn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-62.8821
eV
Raw total energy
-62.8821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1682_spg15

Decomposition

MnH2 TiH2

Computed at

2022-04-18 13:35:27.612266

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: agm003754394).

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 agm003754394
data_agm003754394
_cell_length_a     5.18919
_cell_length_b     5.23428
_cell_length_c     4.48905
_cell_angle_alpha  104.56485
_cell_angle_beta   104.09757
_cell_angle_gamma  125.00142
_cell_volume       84.31271
_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 0.37370 0.62370 0.24740 1.00000
  Ti2 Ti 0.62630 0.37630 0.75260 1.00000
  Mn1 Mn 0.29511 0.04511 0.09022 1.00000
  Mn2 Mn 0.70489 0.95489 0.90978 1.00000
  H1 H 0.92210 0.26515 0.81167 1.00000
  H2 H 0.87877 0.82568 0.71579 1.00000
  H3 H 0.38957 0.54652 0.81167 1.00000
  H4 H 0.33701 0.89010 0.71579 1.00000
  H5 H 0.66299 0.10990 0.28421 1.00000
  H6 H 0.61043 0.45348 0.18833 1.00000
  H7 H 0.12123 0.17432 0.28421 1.00000
  H8 H 0.07790 0.73485 0.18833 1.00000
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