Navigation

HEAS Data Platform · Materials Science Database

Mn2SiTcH

Alexandria ALEX

Alex-ID: agm001628811 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mn2SiTcH
Alex-ID
agm001628811
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
53.33
ų
Cell a
3.6926
Å
Cell b
3.6926
Å
Cell c
3.9111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SiTcH
H
1.00 · 20.0%
Si
1.00 · 20.0%
Mn
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-38.2725
eV
Raw total energy
-38.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1236
Total magnetisation
5.1005
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Mn3Si Mn4H3 MnSiTc2 SiTc

Computed at

2020-03-02 20:44:30

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: agm001628811).

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 agm001628811
data_agm001628811
_cell_length_a     3.69264
_cell_length_b     3.69264
_cell_length_c     3.91110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       53.32999
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
Get direct link