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Mn6FeTc2

Alexandria ALEX

Alex-ID: agm005668762 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn6FeTc2
Alex-ID
agm005668762
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
107.80
ų
Cell a
4.7849
Å
Cell b
4.7893
Å
Cell c
5.4335
Å
α angle
90.00
°
β angle
90.14
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6FeTc2
Mn
6.00 · 66.7%
Fe
1.00 · 11.1%
Tc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
0.2428
eV/atom
Corrected total energy
-82.0266
eV
Raw total energy
-82.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.9666
Total magnetisation
1.3725
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Mn Fe Mn2Tc

Computed at

2023-07-08 17:50:52.445644

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: agm005668762).

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 agm005668762
data_agm005668762
_cell_length_a     4.78486
_cell_length_b     4.78934
_cell_length_c     5.43354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.13621
_cell_angle_gamma  59.96903
_cell_volume       107.80042
_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 0.82136 0.82223 0.66761 1.00000
  Mn2 Mn 0.35535 0.82233 0.66828 1.00000
  Mn3 Mn 0.82136 0.35641 0.66761 1.00000
  Mn4 Mn 0.17864 0.17777 0.33239 1.00000
  Mn5 Mn 0.64465 0.17767 0.33172 1.00000
  Mn6 Mn 0.17864 0.64359 0.33239 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66680 0.66660 0.13228 1.00000
  Tc2 Tc 0.33320 0.33340 0.86772 1.00000
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