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Ta2Mn3Pt

Alexandria ALEX

Alex-ID: agm032202669 · Space group: R-3m (#166)

Basic Information

Formula
Ta2Mn3Pt
Alex-ID
agm032202669
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.11
ų
Cell a
4.7761
Å
Cell b
4.7761
Å
Cell c
5.0735
Å
α angle
61.90
°
β angle
118.10
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mn3Pt
Ta
2.00 · 33.3%
Mn
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2716
eV/atom
Corrected total energy
-58.9314
eV
Raw total energy
-58.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

TaMn2 TaPt2

Computed at

2025-04-14 03:39:50

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: agm032202669).

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 agm032202669
data_agm032202669
_cell_length_a     4.77608
_cell_length_b     4.77608
_cell_length_c     5.07352
_cell_angle_alpha  61.89540
_cell_angle_beta   118.10460
_cell_angle_gamma  119.98979
_cell_volume       84.10812
_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 0.61667 0.38333 0.35006 1.00000
  Ta2 Ta 0.38333 0.61667 0.64994 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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