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Ti11Mn9Rh4

Alexandria ALEX

Alex-ID: agm034343367 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti11Mn9Rh4
Alex-ID
agm034343367
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
328.66
ų
Cell a
10.8762
Å
Cell b
10.8762
Å
Cell c
3.0142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti11Mn9Rh4
Ti
11.00 · 45.8%
Mn
9.00 · 37.5%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.4340
eV/atom
Corrected total energy
-209.1931
eV
Raw total energy
-209.1931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.5238
Total magnetisation
-1.0776
μB

Additional Information

Prototype ID

A4B9C11_0_spg65

Decomposition

Ti3Mn2Rh Ti2MnRh TiMn2

Computed at

2024-11-13 22:16:20.240715

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: agm034343367).

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 agm034343367
data_agm034343367
_cell_length_a     10.87623
_cell_length_b     10.87623
_cell_length_c     3.01422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.81725
_cell_volume       328.65694
_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 0.92583 0.58645 0.00000 1.00000
  Ti2 Ti 0.07417 0.41355 0.00000 1.00000
  Ti3 Ti 0.58645 0.92583 0.00000 1.00000
  Ti4 Ti 0.41355 0.07417 0.00000 1.00000
  Ti5 Ti 0.32608 0.67392 0.00000 1.00000
  Ti6 Ti 0.67392 0.32608 0.00000 1.00000
  Ti7 Ti 0.16476 0.83524 0.00000 1.00000
  Ti8 Ti 0.83524 0.16476 0.00000 1.00000
  Ti9 Ti 0.00000 0.00000 0.00000 1.00000
  Ti10 Ti 0.75871 0.75871 0.00000 1.00000
  Ti11 Ti 0.24129 0.24129 0.00000 1.00000
  Mn1 Mn 0.12428 0.62606 0.50000 1.00000
  Mn2 Mn 0.87572 0.37394 0.50000 1.00000
  Mn3 Mn 0.62606 0.12428 0.50000 1.00000
  Mn4 Mn 0.37394 0.87572 0.50000 1.00000
  Mn5 Mn 0.95841 0.79279 0.50000 1.00000
  Mn6 Mn 0.04159 0.20721 0.50000 1.00000
  Mn7 Mn 0.79279 0.95841 0.50000 1.00000
  Mn8 Mn 0.20721 0.04159 0.50000 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.71195 0.54165 0.50000 1.00000
  Rh2 Rh 0.28805 0.45835 0.50000 1.00000
  Rh3 Rh 0.54165 0.71195 0.50000 1.00000
  Rh4 Rh 0.45835 0.28805 0.50000 1.00000
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