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TaMn2Cr3

Alexandria ALEX

Alex-ID: agm040096765 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TaMn2Cr3
Alex-ID
agm040096765
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
82.35
ų
Cell a
4.7630
Å
Cell b
4.7630
Å
Cell c
5.0162
Å
α angle
61.60
°
β angle
61.60
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn2Cr3
Ta
1.00 · 16.7%
Mn
2.00 · 33.3%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4250
eV/atom
Formation energy
0.3114
eV/atom
Corrected total energy
-57.1937
eV
Raw total energy
-57.1937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.2759
Total magnetisation
4.7703
μB

Additional Information

Prototype ID

AB2C3_656_spg166

Decomposition

Ta2Mn3Cr MnCr15 TaMn2

Computed at

2024-08-13 19:22:00.630725

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: agm040096765).

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 agm040096765
data_agm040096765
_cell_length_a     4.76305
_cell_length_b     4.76305
_cell_length_c     5.01616
_cell_angle_alpha  61.60231
_cell_angle_beta   61.60231
_cell_angle_gamma  59.98324
_cell_volume       82.35163
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.37643 0.37643 0.37072 1.00000
  Mn2 Mn 0.62357 0.62357 0.62928 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
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