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Ta3Mn2

Alexandria ALEX

Alex-ID: agm005407773 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta3Mn2
Alex-ID
agm005407773
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.90
ų
Cell a
10.3237
Å
Cell b
10.3237
Å
Cell c
10.3237
Å
α angle
16.66
°
β angle
16.66
°
γ angle
16.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Mn2
Ta
3.00 · 60.0%
Mn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4132
eV/atom
Formation energy
0.2181
eV/atom
Corrected total energy
-52.8063
eV
Raw total energy
-52.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2767
Total magnetisation
0.7678
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Ta3Mn2

Computed at

2023-03-17 17:54:04.410653

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: agm005407773).

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 agm005407773
data_agm005407773
_cell_length_a     10.32365
_cell_length_b     10.32365
_cell_length_c     10.32365
_cell_angle_alpha  16.66375
_cell_angle_beta   16.66375
_cell_angle_gamma  16.66375
_cell_volume       78.90444
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.79419 0.79419 0.79419 1.00000
  Ta3 Ta 0.20581 0.20581 0.20581 1.00000
  Mn1 Mn 0.60261 0.60261 0.60261 1.00000
  Mn2 Mn 0.39739 0.39739 0.39739 1.00000
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