Navigation

HEAS Data Platform · Materials Science Database

TiMn2Rh5

Alexandria ALEX

Alex-ID: agm005961718 · Space group: I4/mmm (#139)

Basic Information

Formula
TiMn2Rh5
Alex-ID
agm005961718
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.77
ų
Cell a
3.9271
Å
Cell b
3.9271
Å
Cell c
7.8214
Å
α angle
104.54
°
β angle
104.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn2Rh5
Ti
1.00 · 12.5%
Mn
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.3388
eV/atom
Corrected total energy
-65.7015
eV
Raw total energy
-65.7015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.2022
Total magnetisation
6.5771
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

MnRh TiRh3

Computed at

2023-09-05 14:18:10

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: agm005961718).

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 agm005961718
data_agm005961718
_cell_length_a     3.92712
_cell_length_b     3.92712
_cell_length_c     7.82142
_cell_angle_alpha  104.53959
_cell_angle_beta   104.53958
_cell_angle_gamma  90.00000
_cell_volume       112.76571
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.74965 0.74965 0.49930 1.00000
  Mn2 Mn 0.25035 0.25035 0.50070 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.86976 0.36976 0.73953 1.00000
  Rh3 Rh 0.36976 0.86976 0.73953 1.00000
  Rh4 Rh 0.13024 0.63024 0.26047 1.00000
  Rh5 Rh 0.63024 0.13024 0.26047 1.00000
Get direct link