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Ta4Mn5

Alexandria ALEX

Alex-ID: agm005504583 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Mn5
Alex-ID
agm005504583
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.77
ų
Cell a
6.6397
Å
Cell b
6.6397
Å
Cell c
6.6397
Å
α angle
93.15
°
β angle
93.15
°
γ angle
152.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mn5
Ta
4.00 · 44.4%
Mn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-93.2009
eV
Raw total energy
-93.2009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
8.3711
Total magnetisation
3.8830
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

TaMn2 TaMn

Computed at

2023-03-19 13:51:40.509136

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: agm005504583).

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 agm005504583
data_agm005504583
_cell_length_a     6.63967
_cell_length_b     6.63967
_cell_length_c     6.63967
_cell_angle_alpha  93.15422
_cell_angle_beta   93.15422
_cell_angle_gamma  152.86730
_cell_volume       129.76749
_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 0.31353 0.00000 0.31353 1.00000
  Ta2 Ta 0.68647 0.00000 0.68647 1.00000
  Ta3 Ta 0.00000 0.68647 0.68647 1.00000
  Ta4 Ta 0.00000 0.31353 0.31353 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.33325 0.66675 0.00000 1.00000
  Mn3 Mn 0.66675 0.66675 0.33350 1.00000
  Mn4 Mn 0.33325 0.33325 0.66650 1.00000
  Mn5 Mn 0.66675 0.33325 0.00000 1.00000
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