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Ti4Mn3Rh

Alexandria ALEX

Alex-ID: agm017665566 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti4Mn3Rh
Alex-ID
agm017665566
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.26
ų
Cell a
6.7292
Å
Cell b
6.7292
Å
Cell c
6.7292
Å
α angle
143.08
°
β angle
143.08
°
γ angle
53.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Mn3Rh
Ti
4.00 · 50.0%
Mn
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.4290
eV/atom
Corrected total energy
-69.8718
eV
Raw total energy
-69.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2991
Total magnetisation
1.1932
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ti4Mn3Rh

Computed at

2024-11-13 21:59:48.736968

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: agm017665566).

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 agm017665566
data_agm017665566
_cell_length_a     6.72918
_cell_length_b     6.72918
_cell_length_c     6.72918
_cell_angle_alpha  143.08108
_cell_angle_beta   143.08108
_cell_angle_gamma  53.20365
_cell_volume       109.26113
_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 0.87130 0.37130 0.50000 1.00000
  Ti2 Ti 0.12870 0.62870 0.50000 1.00000
  Ti3 Ti 0.62870 0.12870 0.50000 1.00000
  Ti4 Ti 0.37130 0.87130 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25235 0.25235 0.00000 1.00000
  Mn3 Mn 0.74765 0.74765 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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