Mn2(TcH2)3

Alexandria ALEX

Alex-ID: agm006355339 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Mn2(TcH2)3

Alex-ID

agm006355339

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

177.28

Å³

Cell a

9.6663

Cell b

9.6663

Cell c

9.6663

α angle

28.12

β angle

28.12

γ angle

28.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2(TcH2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.2362

eV/atom

Formation energy

0.1199

eV/atom

Corrected total energy

-135.1138

Raw total energy

-135.1138

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.0852

Total magnetisation

6.1444

μB

Additional Information

Prototype ID

A2B3C6_8_spg15

Decomposition

Mn4H3 Tc4H3 MnH2

Computed at

2024-05-29 07:40:47.175577

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: agm006355339).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006355339
data_agm006355339
_cell_length_a     9.66625
_cell_length_b     9.66625
_cell_length_c     9.66625
_cell_angle_alpha  28.12338
_cell_angle_beta   28.12338
_cell_angle_gamma  28.12338
_cell_volume       177.27824
_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 0.83320 0.83320 0.83320 1.00000
  Mn2 Mn 0.33320 0.33320 0.33320 1.00000
  Mn3 Mn 0.16680 0.16680 0.16680 1.00000
  Mn4 Mn 0.66680 0.66680 0.66680 1.00000
  Tc1 Tc 0.25000 0.91817 0.58183 1.00000
  Tc2 Tc 0.58183 0.25000 0.91817 1.00000
  Tc3 Tc 0.91817 0.58183 0.25000 1.00000
  Tc4 Tc 0.08183 0.41817 0.75000 1.00000
  Tc5 Tc 0.75000 0.08183 0.41817 1.00000
  Tc6 Tc 0.41817 0.75000 0.08183 1.00000
  H1 H 0.22168 0.81575 0.51995 1.00000
  H2 H 0.51995 0.22168 0.81575 1.00000
  H3 H 0.81575 0.51995 0.22168 1.00000
  H4 H 0.01995 0.31575 0.72168 1.00000
  H5 H 0.72168 0.01995 0.31575 1.00000
  H6 H 0.31575 0.72168 0.01995 1.00000
  H7 H 0.77832 0.18425 0.48005 1.00000
  H8 H 0.48005 0.77832 0.18425 1.00000
  H9 H 0.18425 0.48005 0.77832 1.00000
  H10 H 0.98005 0.68425 0.27832 1.00000
  H11 H 0.27832 0.98005 0.68425 1.00000
  H12 H 0.68425 0.27832 0.98005 1.00000

Get direct link