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Mn2Tc6C

Alexandria ALEX

Alex-ID: agm097915500 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn2Tc6C
Alex-ID
agm097915500
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.92
ų
Cell a
4.0348
Å
Cell b
4.0348
Å
Cell c
7.4893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tc6C
Mn
2.00 · 22.2%
Tc
6.00 · 66.7%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
0.1265
eV/atom
Corrected total energy
-88.6203
eV
Raw total energy
-88.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
11.2641
Total magnetisation
3.4814
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Mn21(TcC3)2 C Tc

Computed at

2025-04-06 19:06:05

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: agm097915500).

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 agm097915500
data_agm097915500
_cell_length_a     4.03479
_cell_length_b     4.03479
_cell_length_c     7.48930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.92243
_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 0.00000 0.00000 0.75382 1.00000
  Mn2 Mn 0.00000 0.00000 0.24618 1.00000
  Tc1 Tc 0.50000 0.50000 0.77273 1.00000
  Tc2 Tc 0.50000 0.50000 0.22727 1.00000
  Tc3 Tc 0.50000 0.00000 0.50000 1.00000
  Tc4 Tc 0.50000 0.00000 0.00000 1.00000
  Tc5 Tc 0.00000 0.50000 0.50000 1.00000
  Tc6 Tc 0.00000 0.50000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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