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MnTcH

Alexandria ALEX

Alex-ID: agm005678396 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnTcH
Alex-ID
agm005678396
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
54.89
ų
Cell a
2.7061
Å
Cell b
2.7150
Å
Cell c
8.7579
Å
α angle
81.10
°
β angle
89.99
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTcH
Mn
2.00 · 33.3%
Tc
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-45.6280
eV
Raw total energy
-45.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
4.8576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

Mn4H3 Tc4H3 Mn2Tc

Computed at

2023-06-19 09:39:43.854712

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: agm005678396).

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 agm005678396
data_agm005678396
_cell_length_a     2.70612
_cell_length_b     2.71496
_cell_length_c     8.75788
_cell_angle_alpha  81.10039
_cell_angle_beta   89.98860
_cell_angle_gamma  60.10960
_cell_volume       54.89088
_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 0.72608 0.41637 0.32426 1.00000
  Mn2 Mn 0.98652 0.90108 0.10896 1.00000
  Tc1 Tc 0.14794 0.57607 0.58982 1.00000
  Tc2 Tc 0.56468 0.74146 0.84344 1.00000
  H1 H 0.42940 0.01094 0.43208 1.00000
  H2 H 0.28320 0.30653 0.00115 1.00000
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