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TiMn2Rh3

Alexandria ALEX

Alex-ID: agm020030291 · Space group: Cmmm (#65)

Basic Information

Formula
TiMn2Rh3
Alex-ID
agm020030291
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.40
ų
Cell a
6.8886
Å
Cell b
6.8886
Å
Cell c
6.0824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn2Rh3
Ti
2.00 · 16.7%
Mn
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.4563
eV/atom
Corrected total energy
-102.0529
eV
Raw total energy
-102.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
3.7183
Total magnetisation
18.2228
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TiMn2Rh3

Computed at

2024-12-30 05:23:56

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: agm020030291).

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 agm020030291
data_agm020030291
_cell_length_a     6.88862
_cell_length_b     6.88862
_cell_length_c     6.08244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07418
_cell_volume       173.40352
_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 0.33699 0.66301 0.00000 1.00000
  Ti2 Ti 0.66301 0.33699 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.33295 0.66705 0.50000 1.00000
  Mn4 Mn 0.66705 0.33295 0.50000 1.00000
  Rh1 Rh 0.83171 0.16829 0.75518 1.00000
  Rh2 Rh 0.50000 0.50000 0.24933 1.00000
  Rh3 Rh 0.16829 0.83171 0.24482 1.00000
  Rh4 Rh 0.83171 0.16829 0.24482 1.00000
  Rh5 Rh 0.16829 0.83171 0.75518 1.00000
  Rh6 Rh 0.50000 0.50000 0.75067 1.00000
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