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Ti(MnH3)2

Alexandria ALEX

Alex-ID: agm007295277 · Space group: P2_1/c (#14)

Basic Information

Formula
Ti(MnH3)2
Alex-ID
agm007295277
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
126.23
ų
Cell a
4.6346
Å
Cell b
5.1290
Å
Cell c
6.8154
Å
α angle
51.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(MnH3)2
Ti
2.00 · 11.1%
Mn
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.0609
eV/atom
Corrected total energy
-92.4404
eV
Raw total energy
-92.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.1467
Total magnetisation
7.6697
μB

Additional Information

Prototype ID

AB2C6_3744_spg14

Decomposition

MnH2 TiH2

Computed at

2024-02-08 00:18:36

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: agm007295277).

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 agm007295277
data_agm007295277
_cell_length_a     4.63461
_cell_length_b     5.12901
_cell_length_c     6.81536
_cell_angle_alpha  51.18300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.22865
_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 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.46886 0.67559 0.74073 1.00000
  Mn2 Mn 0.96886 0.32441 0.75927 1.00000
  Mn3 Mn 0.03114 0.67559 0.24073 1.00000
  Mn4 Mn 0.53114 0.32441 0.25927 1.00000
  H1 H 0.89859 0.40382 0.19342 1.00000
  H2 H 0.86759 0.67552 0.46580 1.00000
  H3 H 0.88277 0.07333 0.08689 1.00000
  H4 H 0.38277 0.92667 0.41311 1.00000
  H5 H 0.36759 0.32448 0.03420 1.00000
  H6 H 0.39859 0.59618 0.30658 1.00000
  H7 H 0.10141 0.59618 0.80658 1.00000
  H8 H 0.13241 0.32448 0.53420 1.00000
  H9 H 0.11723 0.92667 0.91311 1.00000
  H10 H 0.61723 0.07333 0.58689 1.00000
  H11 H 0.63241 0.67552 0.96580 1.00000
  H12 H 0.60141 0.40382 0.69342 1.00000
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