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Mn3Tc4

Alexandria ALEX

Alex-ID: agm005487577 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Tc4
Alex-ID
agm005487577
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.45
ų
Cell a
10.4529
Å
Cell b
10.4529
Å
Cell c
10.4529
Å
α angle
163.29
°
β angle
163.29
°
γ angle
23.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Tc4
Mn
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
0.1131
eV/atom
Corrected total energy
-68.1809
eV
Raw total energy
-68.1809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.0276
Total magnetisation
6.5684
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Mn2Tc Tc

Computed at

2023-03-18 00:23:05.741130

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: agm005487577).

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 agm005487577
data_agm005487577
_cell_length_a     10.45286
_cell_length_b     10.45286
_cell_length_c     10.45286
_cell_angle_alpha  163.28510
_cell_angle_beta   163.28510
_cell_angle_gamma  23.72381
_cell_volume       94.45195
_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
  Mn2 Mn 0.71837 0.71837 0.00000 1.00000
  Mn3 Mn 0.28163 0.28163 0.00000 1.00000
  Tc1 Tc 0.85120 0.85120 0.00000 1.00000
  Tc2 Tc 0.57077 0.57077 0.00000 1.00000
  Tc3 Tc 0.42923 0.42923 0.00000 1.00000
  Tc4 Tc 0.14880 0.14880 0.00000 1.00000
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