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Ta2Mn4Si5

Alexandria ALEX

Alex-ID: agm005259663 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ta2Mn4Si5
Alex-ID
agm005259663
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
312.44
ų
Cell a
9.4371
Å
Cell b
9.4371
Å
Cell c
9.4371
Å
α angle
148.16
°
β angle
134.79
°
γ angle
56.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mn4Si5
Ta
4.00 · 18.2%
Mn
8.00 · 36.4%
Si
10.00 · 45.5%

Energy & Stability

Energy above hull
0.3154
eV/atom
Formation energy
-0.1997
eV/atom
Corrected total energy
-179.3906
eV
Raw total energy
-179.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.7944
Total magnetisation
19.5018
μB

Additional Information

Prototype ID

A2B4C5_36_spg72

Decomposition

MnSi TaMnSi Mn4Si7

Computed at

2023-05-09 07:32:23.908700

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: agm005259663).

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 agm005259663
data_agm005259663
_cell_length_a     9.43708
_cell_length_b     9.43708
_cell_length_c     9.43708
_cell_angle_alpha  148.15939
_cell_angle_beta   134.79044
_cell_angle_gamma  56.35574
_cell_volume       312.43986
_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
  Ta1 Ta 0.31466 0.56466 0.25000 1.00000
  Ta2 Ta 0.31466 0.06466 0.75000 1.00000
  Ta3 Ta 0.68534 0.43534 0.75000 1.00000
  Ta4 Ta 0.68534 0.93534 0.25000 1.00000
  Mn1 Mn 0.73253 0.85156 0.88097 1.00000
  Mn2 Mn 0.81472 0.06580 0.74892 1.00000
  Mn3 Mn 0.02940 0.64844 0.38097 1.00000
  Mn4 Mn 0.97060 0.35156 0.61903 1.00000
  Mn5 Mn 0.31688 0.56580 0.75108 1.00000
  Mn6 Mn 0.68312 0.43420 0.24892 1.00000
  Mn7 Mn 0.18528 0.93420 0.25108 1.00000
  Mn8 Mn 0.26747 0.14844 0.11903 1.00000
  Si1 Si 0.54504 0.94226 0.60279 1.00000
  Si2 Si 0.60071 0.29260 0.30811 1.00000
  Si3 Si 0.98448 0.79260 0.19189 1.00000
  Si4 Si 0.01552 0.20740 0.80811 1.00000
  Si5 Si 0.00000 0.25000 0.25000 1.00000
  Si6 Si 0.00000 0.75000 0.75000 1.00000
  Si7 Si 0.39929 0.70740 0.69189 1.00000
  Si8 Si 0.33947 0.44226 0.89721 1.00000
  Si9 Si 0.45496 0.05774 0.39721 1.00000
  Si10 Si 0.66053 0.55774 0.10279 1.00000
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