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TaMnAl

Alexandria ALEX

Alex-ID: agm014955165 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TaMnAl
Alex-ID
agm014955165
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.39
ų
Cell a
5.2367
Å
Cell b
5.2367
Å
Cell c
4.2808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMnAl
Ta
2.00 · 33.3%
Mn
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-50.8815
eV
Raw total energy
-50.8815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.6298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

TaMn2Al Ta2MnAl3 TaMn

Computed at

2025-04-16 12:22:12

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: agm014955165).

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 agm014955165
data_agm014955165
_cell_length_a     5.23674
_cell_length_b     5.23674
_cell_length_c     4.28076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.89184
_cell_volume       87.38818
_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 0.89791 0.10209 0.75000 1.00000
  Ta2 Ta 0.10209 0.89791 0.25000 1.00000
  Mn1 Mn 0.75371 0.24629 0.25000 1.00000
  Mn2 Mn 0.24629 0.75371 0.75000 1.00000
  Al1 Al 0.59604 0.40396 0.75000 1.00000
  Al2 Al 0.40396 0.59604 0.25000 1.00000
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