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Mn4Fe2Tc3

Alexandria ALEX

Alex-ID: agm005663093 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn4Fe2Tc3
Alex-ID
agm005663093
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
115.22
ų
Cell a
4.1502
Å
Cell b
4.1521
Å
Cell c
7.7194
Å
α angle
89.98
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Fe2Tc3
Mn
4.00 · 44.4%
Fe
2.00 · 22.2%
Tc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-83.9156
eV
Raw total energy
-83.9156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.9552
Total magnetisation
12.3607
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Tc Fe Mn2Tc

Computed at

2023-06-27 10:46:53.414076

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: agm005663093).

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 agm005663093
data_agm005663093
_cell_length_a     4.15020
_cell_length_b     4.15211
_cell_length_c     7.71936
_cell_angle_alpha  89.98053
_cell_angle_beta   90.00499
_cell_angle_gamma  119.97843
_cell_volume       115.22438
_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 0.66670 0.33338 0.11401 1.00000
  Mn2 Mn 0.33330 0.66662 0.88599 1.00000
  Mn3 Mn 0.99991 0.99983 0.66510 1.00000
  Mn4 Mn 0.00009 0.00017 0.33490 1.00000
  Fe1 Fe 0.66668 0.33335 0.44858 1.00000
  Fe2 Fe 0.33332 0.66665 0.55142 1.00000
  Tc1 Tc 0.66660 0.33321 0.77064 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.33340 0.66679 0.22936 1.00000
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