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MnTc4

Alexandria ALEX

Alex-ID: agm005413088 · Space group: I4/mmm (#139)

Basic Information

Formula
MnTc4
Alex-ID
agm005413088
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.64
ų
Cell a
5.9923
Å
Cell b
5.9923
Å
Cell c
5.9923
Å
α angle
140.13
°
β angle
140.13
°
γ angle
57.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTc4
Mn
1.00 · 20.0%
Tc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.6051
eV/atom
Formation energy
0.5804
eV/atom
Corrected total energy
-47.7315
eV
Raw total energy
-47.7315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
4.9966
Total magnetisation
4.0577
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Mn2Tc Tc

Computed at

2023-03-17 18:08:26.408444

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: agm005413088).

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 agm005413088
data_agm005413088
_cell_length_a     5.99227
_cell_length_b     5.99227
_cell_length_c     5.99227
_cell_angle_alpha  140.13334
_cell_angle_beta   140.13334
_cell_angle_gamma  57.65089
_cell_volume       87.64043
_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 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Tc2 Tc 0.61443 0.61443 0.00000 1.00000
  Tc3 Tc 0.38557 0.38557 0.00000 1.00000
  Tc4 Tc 0.25000 0.75000 0.50000 1.00000
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