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Ta3Mn5

Alexandria ALEX

Alex-ID: agm005492454 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3Mn5
Alex-ID
agm005492454
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.94
ų
Cell a
5.2263
Å
Cell b
5.2263
Å
Cell c
4.2656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Mn5
Ta
3.00 · 37.5%
Mn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-82.3107
eV
Raw total energy
-82.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.2349
Total magnetisation
2.2196
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

TaMn2 TaMn

Computed at

2023-03-19 02:07:44.148409

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: agm005492454).

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 agm005492454
data_agm005492454
_cell_length_a     5.22625
_cell_length_b     5.22625
_cell_length_c     4.26556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.32392
_cell_volume       109.94434
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.75824 0.24176 0.50000 1.00000
  Ta3 Ta 0.24176 0.75824 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.74703 0.74703 0.50000 1.00000
  Mn5 Mn 0.25297 0.25297 0.50000 1.00000
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