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Mn3Tc3B4

Alexandria ALEX

Alex-ID: agm005686646 · Space group: Amm2 (#38)

Basic Information

Formula
Mn3Tc3B4
Alex-ID
agm005686646
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
99.34
ų
Cell a
3.0424
Å
Cell b
5.7143
Å
Cell c
5.7143
Å
α angle
90.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Tc3B4
Mn
3.00 · 30.0%
Tc
3.00 · 30.0%
B
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.3413
eV/atom
Corrected total energy
-88.7290
eV
Raw total energy
-88.7290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.4827
Total magnetisation
6.1104
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Mn2B Tc7B3 MnB

Computed at

2023-06-29 08:01:31.981232

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: agm005686646).

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 agm005686646
data_agm005686646
_cell_length_a     3.04239
_cell_length_b     5.71431
_cell_length_c     5.71431
_cell_angle_alpha  90.63120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.33807
_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 0.49541 0.99629 1.00000
  Mn2 Mn 0.00000 0.00371 0.50459 1.00000
  Mn3 Mn 0.50000 0.17127 0.82873 1.00000
  Tc1 Tc 0.50000 0.82605 0.17395 1.00000
  Tc2 Tc 0.50000 0.32303 0.32642 1.00000
  Tc3 Tc 0.50000 0.67358 0.67697 1.00000
  B1 B 0.00000 0.61556 0.38444 1.00000
  B2 B 0.00000 0.37181 0.62819 1.00000
  B3 B 0.00000 0.89640 0.87683 1.00000
  B4 B 0.00000 0.12317 0.10360 1.00000
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