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Mn2Tl5H12

Alexandria ALEX

Alex-ID: agm006393333 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Tl5H12
Alex-ID
agm006393333
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.62
ų
Cell a
7.3985
Å
Cell b
7.3985
Å
Cell c
7.5315
Å
α angle
64.99
°
β angle
64.99
°
γ angle
42.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl5H12
Mn
2.00 · 10.5%
Tl
5.00 · 26.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2961
eV/atom
Formation energy
0.2329
eV/atom
Corrected total energy
-64.6229
eV
Raw total energy
-64.6229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.7259
Total magnetisation
4.4881
μB

Additional Information

Prototype ID

A2B5C12_900_spg12

Decomposition

TlH3 Mn4H3 Tl

Computed at

2024-01-28 20:07:31.959043

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: agm006393333).

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 agm006393333
data_agm006393333
_cell_length_a     7.39854
_cell_length_b     7.39854
_cell_length_c     7.53145
_cell_angle_alpha  64.98570
_cell_angle_beta   64.98570
_cell_angle_gamma  42.81404
_cell_volume       249.61578
_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
  Mn1 Mn 0.74603 0.25397 0.00000 1.00000
  Mn2 Mn 0.25397 0.74603 0.00000 1.00000
  Tl1 Tl 0.66663 0.66663 0.65612 1.00000
  Tl2 Tl 0.73522 0.73522 0.13514 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.26478 0.26478 0.86486 1.00000
  Tl5 Tl 0.33337 0.33337 0.34388 1.00000
  H1 H 0.92541 0.92541 0.12492 1.00000
  H2 H 0.26991 0.82369 0.16418 1.00000
  H3 H 0.82369 0.26991 0.16418 1.00000
  H4 H 0.44119 0.93796 0.40780 1.00000
  H5 H 0.93796 0.44119 0.40780 1.00000
  H6 H 0.45229 0.45229 0.92380 1.00000
  H7 H 0.54771 0.54771 0.07620 1.00000
  H8 H 0.55881 0.06204 0.59220 1.00000
  H9 H 0.06204 0.55881 0.59220 1.00000
  H10 H 0.73009 0.17631 0.83582 1.00000
  H11 H 0.17631 0.73009 0.83582 1.00000
  H12 H 0.07459 0.07459 0.87508 1.00000
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