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Mn2Tc

Alexandria ALEX

Alex-ID: agm005482809 · Space group: Cm (#8)

Basic Information

Formula
Mn2Tc
Alex-ID
agm005482809
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.53
ų
Cell a
5.0019
Å
Cell b
5.0019
Å
Cell c
6.1852
Å
α angle
76.52
°
β angle
76.52
°
γ angle
30.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tc
Mn
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
0.0941
eV/atom
Corrected total energy
-56.8457
eV
Raw total energy
-56.8457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9371
Total magnetisation
-0.3541
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mn2Tc

Computed at

2023-03-24 00:37:24.055313

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: agm005482809).

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 agm005482809
data_agm005482809
_cell_length_a     5.00192
_cell_length_b     5.00192
_cell_length_c     6.18521
_cell_angle_alpha  76.51731
_cell_angle_beta   76.51731
_cell_angle_gamma  30.19761
_cell_volume       75.53267
_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 0.00684 0.00684 0.00501 1.00000
  Mn2 Mn 0.60616 0.60616 0.27479 1.00000
  Mn3 Mn 0.32378 0.32378 0.33510 1.00000
  Mn4 Mn 0.67014 0.67014 0.66391 1.00000
  Tc1 Tc 0.94875 0.94875 0.60114 1.00000
  Tc2 Tc 0.27766 0.27766 0.95339 1.00000
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