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TiMn3Rh4

Alexandria ALEX

Alex-ID: agm012412499 · Space group: I4/mmm (#139)

Basic Information

Formula
TiMn3Rh4
Alex-ID
agm012412499
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.77
ų
Cell a
6.8521
Å
Cell b
6.8521
Å
Cell c
6.8521
Å
α angle
143.19
°
β angle
143.19
°
γ angle
53.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn3Rh4
Ti
1.00 · 12.5%
Mn
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.3989
eV/atom
Corrected total energy
-68.0010
eV
Raw total energy
-68.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2958
Total magnetisation
13.3948
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

TiMn2Rh3 MnRh

Computed at

2024-12-24 00:23:54

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: agm012412499).

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 agm012412499
data_agm012412499
_cell_length_a     6.85208
_cell_length_b     6.85208
_cell_length_c     6.85208
_cell_angle_alpha  143.19237
_cell_angle_beta   143.19237
_cell_angle_gamma  53.03670
_cell_volume       114.77086
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25199 0.25199 0.00000 1.00000
  Mn3 Mn 0.74801 0.74801 0.00000 1.00000
  Rh1 Rh 0.37645 0.87645 0.50000 1.00000
  Rh2 Rh 0.62355 0.12355 0.50000 1.00000
  Rh3 Rh 0.12355 0.62355 0.50000 1.00000
  Rh4 Rh 0.87645 0.37645 0.50000 1.00000
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