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Ti2MnCuRh4

Alexandria ALEX

Alex-ID: agm045802597 · Space group: R-3m (#166)

Basic Information

Formula
Ti2MnCuRh4
Alex-ID
agm045802597
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.11
ų
Cell a
7.4731
Å
Cell b
7.4731
Å
Cell c
7.4731
Å
α angle
33.64
°
β angle
33.64
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnCuRh4
Ti
2.00 · 25.0%
Mn
1.00 · 12.5%
Cu
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.5559
eV/atom
Corrected total energy
-62.9722
eV
Raw total energy
-62.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5254
Total magnetisation
4.7191
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ti2MnRh5 TiMn2Rh3 Ti2CuRh3 Cu

Computed at

2024-12-20 17:12:05

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: agm045802597).

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 agm045802597
data_agm045802597
_cell_length_a     7.47312
_cell_length_b     7.47312
_cell_length_c     7.47312
_cell_angle_alpha  33.64226
_cell_angle_beta   33.64226
_cell_angle_gamma  33.64226
_cell_volume       114.11392
_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
  Ti1 Ti 0.24622 0.24622 0.24622 1.00000
  Ti2 Ti 0.75378 0.75378 0.75378 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62604 0.62604 0.62604 1.00000
  Rh2 Rh 0.12342 0.12342 0.12342 1.00000
  Rh3 Rh 0.87658 0.87658 0.87658 1.00000
  Rh4 Rh 0.37396 0.37396 0.37396 1.00000
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