Navigation

HEAS Data Platform · Materials Science Database

MnFe3Tc2

Alexandria ALEX

Alex-ID: agm005701239 · Space group: Imma (#74)

Basic Information

Formula
MnFe3Tc2
Alex-ID
agm005701239
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
147.98
ų
Cell a
4.4505
Å
Cell b
6.3271
Å
Cell c
6.5265
Å
α angle
118.99
°
β angle
70.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe3Tc2
Mn
2.00 · 16.7%
Fe
6.00 · 50.0%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-109.5549
eV
Raw total energy
-109.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.4032
Total magnetisation
7.2967
μB

Additional Information

Prototype ID

AB2C3_2062_spg74

Decomposition

Tc Fe Mn2Tc

Computed at

2023-08-29 18:03:08.177742

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: agm005701239).

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 agm005701239
data_agm005701239
_cell_length_a     4.45049
_cell_length_b     6.32712
_cell_length_c     6.52650
_cell_angle_alpha  118.99295
_cell_angle_beta   70.02795
_cell_angle_gamma  89.99404
_cell_volume       147.98038
_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 0.74996 0.35191 0.00001 1.00000
  Mn2 Mn 0.25004 0.64809 0.99999 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.54826 0.29172 0.40344 1.00000
  Fe4 Fe 0.45174 0.70828 0.59656 1.00000
  Fe5 Fe 0.95171 0.88827 0.59655 1.00000
  Fe6 Fe 0.04829 0.11173 0.40345 1.00000
  Tc1 Tc 0.88069 0.56397 0.73946 1.00000
  Tc2 Tc 0.61938 0.82452 0.26054 1.00000
  Tc3 Tc 0.11931 0.43603 0.26054 1.00000
  Tc4 Tc 0.38062 0.17548 0.73946 1.00000
Get direct link