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Tm2Ti(MnH4)3

Alexandria ALEX

Alex-ID: agm006507604 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Ti(MnH4)3
Alex-ID
agm006507604
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.97
ų
Cell a
5.5821
Å
Cell b
5.5821
Å
Cell c
5.5821
Å
α angle
63.29
°
β angle
63.29
°
γ angle
63.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ti(MnH4)3
Tm
2.00 · 11.1%
Ti
1.00 · 5.6%
Mn
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-88.8992
eV
Raw total energy
-88.8992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5461
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

TmH3 Mn4H3 TiH2 MnH2

Computed at

2024-01-28 20:42:53.216284

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: agm006507604).

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 agm006507604
data_agm006507604
_cell_length_a     5.58211
_cell_length_b     5.58211
_cell_length_c     5.58211
_cell_angle_alpha  63.29459
_cell_angle_beta   63.29459
_cell_angle_gamma  63.29459
_cell_volume       131.96832
_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
  Tm1 Tm 0.61866 0.61866 0.61866 1.00000
  Tm2 Tm 0.38134 0.38134 0.38134 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.30763 0.30763 0.83475 1.00000
  H2 H 0.87017 0.87017 0.39848 1.00000
  H3 H 0.87017 0.39848 0.87017 1.00000
  H4 H 0.30763 0.83475 0.30763 1.00000
  H5 H 0.39848 0.87017 0.87017 1.00000
  H6 H 0.83475 0.30763 0.30763 1.00000
  H7 H 0.69237 0.69237 0.16525 1.00000
  H8 H 0.12983 0.12983 0.60152 1.00000
  H9 H 0.12983 0.60152 0.12983 1.00000
  H10 H 0.69237 0.16525 0.69237 1.00000
  H11 H 0.60152 0.12983 0.12983 1.00000
  H12 H 0.16525 0.69237 0.69237 1.00000
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