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Mn5Tc4

Alexandria ALEX

Alex-ID: agm005524909 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Mn5Tc4
Alex-ID
agm005524909
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
232.06
ų
Cell a
7.2007
Å
Cell b
7.2007
Å
Cell c
5.1679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Tc4
Mn
10.00 · 55.6%
Tc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2105
eV/atom
Formation energy
0.1419
eV/atom
Corrected total energy
-172.0699
eV
Raw total energy
-172.0699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3564
Total magnetisation
2.3435
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Mn2Tc Tc

Computed at

2023-08-07 22:36:31

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: agm005524909).

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 agm005524909
data_agm005524909
_cell_length_a     7.20074
_cell_length_b     7.20074
_cell_length_c     5.16790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       232.05903
_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 0.33123 0.66877 0.25000 1.00000
  Mn2 Mn 0.00000 0.33123 0.25000 1.00000
  Mn3 Mn 0.66877 0.00000 0.25000 1.00000
  Mn4 Mn 0.66877 0.33123 0.75000 1.00000
  Mn5 Mn 0.00000 0.66877 0.75000 1.00000
  Mn6 Mn 0.33123 0.00000 0.75000 1.00000
  Mn7 Mn 0.33333 0.33333 0.00000 1.00000
  Mn8 Mn 0.66667 0.66667 0.50000 1.00000
  Mn9 Mn 0.66667 0.66667 0.00000 1.00000
  Mn10 Mn 0.33333 0.33333 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.65810 0.34190 0.25000 1.00000
  Tc4 Tc 0.00000 0.65810 0.25000 1.00000
  Tc5 Tc 0.34190 0.00000 0.25000 1.00000
  Tc6 Tc 0.34190 0.65810 0.75000 1.00000
  Tc7 Tc 0.00000 0.34190 0.75000 1.00000
  Tc8 Tc 0.65810 0.00000 0.75000 1.00000
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