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Ta4Mn(CoSn)5

Alexandria ALEX

Alex-ID: agm021304847 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ta4Mn(CoSn)5
Alex-ID
agm021304847
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
262.30
ų
Cell a
17.3033
Å
Cell b
17.3033
Å
Cell c
17.3033
Å
α angle
13.96
°
β angle
13.96
°
γ angle
13.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mn(CoSn)5
Ta
4.00 · 26.7%
Mn
1.00 · 6.7%
Co
5.00 · 33.3%
Sn
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1934
eV/atom
Corrected total energy
-115.1145
eV
Raw total energy
-115.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1234
eV
DOS at Fermi level
5.1326
Total magnetisation
2.0928
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

MnSn TaCoSn MnCo2Sn

Computed at

2024-12-05 12:30:57

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: agm021304847).

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 agm021304847
data_agm021304847
_cell_length_a     17.30328
_cell_length_b     17.30328
_cell_length_c     17.30328
_cell_angle_alpha  13.95712
_cell_angle_beta   13.95712
_cell_angle_gamma  13.95712
_cell_volume       262.29917
_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 0.65045 0.65045 0.65045 1.00000
  Ta2 Ta 0.25004 0.25004 0.25004 1.00000
  Ta3 Ta 0.84961 0.84961 0.84961 1.00000
  Ta4 Ta 0.44934 0.44934 0.44934 1.00000
  Mn1 Mn 0.04983 0.04983 0.04983 1.00000
  Co1 Co 0.00040 0.00040 0.00040 1.00000
  Co2 Co 0.60024 0.60024 0.60024 1.00000
  Co3 Co 0.19985 0.19985 0.19985 1.00000
  Co4 Co 0.79926 0.79926 0.79926 1.00000
  Co5 Co 0.40056 0.40056 0.40056 1.00000
  Sn1 Sn 0.35125 0.35125 0.35125 1.00000
  Sn2 Sn 0.14954 0.14954 0.14954 1.00000
  Sn3 Sn 0.74830 0.74830 0.74830 1.00000
  Sn4 Sn 0.95028 0.95028 0.95028 1.00000
  Sn5 Sn 0.54992 0.54992 0.54992 1.00000
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