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Mn3NbTc5

Alexandria ALEX

Alex-ID: agm072201068 · Space group: Fmm2 (#42)

Basic Information

Formula
Mn3NbTc5
Alex-ID
agm072201068
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
124.91
ų
Cell a
7.5975
Å
Cell b
6.7472
Å
Cell c
4.8175
Å
α angle
80.25
°
β angle
61.08
°
γ angle
38.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3NbTc5
Mn
3.00 · 33.3%
Nb
1.00 · 11.1%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-89.6489
eV
Raw total energy
-89.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.5677
Total magnetisation
0.8761
μB

Additional Information

Prototype ID

AB3C5_336_spg8

Decomposition

NbTc Tc Mn2Tc

Computed at

2024-09-24 14:09:05.785857

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: agm072201068).

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 agm072201068
data_agm072201068
_cell_length_a     7.59749
_cell_length_b     6.74724
_cell_length_c     4.81751
_cell_angle_alpha  80.24788
_cell_angle_beta   61.07515
_cell_angle_gamma  38.67697
_cell_volume       124.90943
_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 0.94486 0.94486 0.05514 1.00000
  Mn2 Mn 0.44815 0.44815 0.05185 1.00000
  Mn3 Mn 0.94815 0.94815 0.55185 1.00000
  Nb1 Nb 0.33012 0.33012 0.66988 1.00000
  Tc1 Tc 0.55329 0.55329 0.44671 1.00000
  Tc2 Tc 0.92655 0.61200 0.38800 1.00000
  Tc3 Tc 0.96215 0.27358 0.72642 1.00000
  Tc4 Tc 0.61200 0.92655 0.07345 1.00000
  Tc5 Tc 0.27358 0.96215 0.03785 1.00000
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