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TaMnCo

Alexandria ALEX

Alex-ID: agm005691750 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TaMnCo
Alex-ID
agm005691750
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
77.48
ų
Cell a
4.7979
Å
Cell b
4.7979
Å
Cell c
4.7979
Å
α angle
89.18
°
β angle
121.58
°
γ angle
119.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMnCo
Ta
2.00 · 33.3%
Mn
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.2108
eV/atom
Corrected total energy
-57.5566
eV
Raw total energy
-57.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.2547
Total magnetisation
1.2098
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ta7Co6 Ta2Mn3Co TaCo3

Computed at

2023-06-17 20:23:57.747719

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: agm005691750).

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 agm005691750
data_agm005691750
_cell_length_a     4.79790
_cell_length_b     4.79790
_cell_length_c     4.79790
_cell_angle_alpha  89.17611
_cell_angle_beta   121.58306
_cell_angle_gamma  119.38298
_cell_volume       77.48251
_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 0.12793 0.87793 1.00000
  Ta2 Ta 0.75000 0.87207 0.12207 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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