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TaMnGa

Alexandria ALEX

Alex-ID: agm005691523 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TaMnGa
Alex-ID
agm005691523
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
86.82
ų
Cell a
4.9573
Å
Cell b
4.9573
Å
Cell c
4.9573
Å
α angle
90.92
°
β angle
119.74
°
γ angle
119.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMnGa
Ta
2.00 · 33.3%
Mn
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-49.2810
eV
Raw total energy
-49.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.9311
Total magnetisation
2.7896
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ta2Mn3Ga Ta3Ga2 MnGa4

Computed at

2023-06-17 20:29:41.915164

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: agm005691523).

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 agm005691523
data_agm005691523
_cell_length_a     4.95731
_cell_length_b     4.95731
_cell_length_c     4.95731
_cell_angle_alpha  90.91646
_cell_angle_beta   119.73658
_cell_angle_gamma  119.20871
_cell_volume       86.81604
_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 0.25000 0.12831 0.37831 1.00000
  Ta2 Ta 0.75000 0.87169 0.62169 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
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