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Mn5Tc(BW)2

Alexandria ALEX

Alex-ID: agm005138300 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn5Tc(BW)2
Alex-ID
agm005138300
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
220.93
ų
Cell a
2.9233
Å
Cell b
8.6935
Å
Cell c
8.6935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Tc(BW)2
Mn
10.00 · 50.0%
Tc
2.00 · 10.0%
B
4.00 · 20.0%
W
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-195.2921
eV
Raw total energy
-195.2921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2120
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mn8Tc3W Mn2BW Tc2BW Tc7B3

Computed at

2022-07-14 13:40:04.343861

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: agm005138300).

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 agm005138300
data_agm005138300
_cell_length_a     2.92327
_cell_length_b     8.69355
_cell_length_c     8.69355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.93447
_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 0.50000 0.21695 0.06955 1.00000
  Mn2 Mn 0.50000 0.78305 0.93045 1.00000
  Mn3 Mn 0.50000 0.06955 0.78305 1.00000
  Mn4 Mn 0.50000 0.71695 0.43045 1.00000
  Mn5 Mn 0.50000 0.93045 0.21695 1.00000
  Mn6 Mn 0.50000 0.28305 0.56955 1.00000
  Mn7 Mn 0.50000 0.56955 0.71695 1.00000
  Mn8 Mn 0.50000 0.43045 0.28305 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12039 0.62039 1.00000
  B2 B 0.00000 0.87961 0.37961 1.00000
  B3 B 0.00000 0.62039 0.87961 1.00000
  B4 B 0.00000 0.37961 0.12039 1.00000
  W1 W 0.00000 0.67622 0.17622 1.00000
  W2 W 0.00000 0.32378 0.82378 1.00000
  W3 W 0.00000 0.17622 0.32378 1.00000
  W4 W 0.00000 0.82378 0.67622 1.00000
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