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Tm2MnHRh6

Alexandria ALEX

Alex-ID: agm004930833 · Space group: R-3m (#166)

Basic Information

Formula
Tm2MnHRh6
Alex-ID
agm004930833
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.20
ų
Cell a
5.5984
Å
Cell b
6.5021
Å
Cell c
5.5983
Å
α angle
64.54
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2MnHRh6
Tm
2.00 · 20.0%
Mn
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.4194
eV/atom
Corrected total energy
-69.6552
eV
Raw total energy
-69.6552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3598
Total magnetisation
0.4782
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

TmHRh3 TmRh2 MnRh

Computed at

2022-07-23 16:36:22.804685

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: agm004930833).

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 agm004930833
data_agm004930833
_cell_length_a     5.59838
_cell_length_b     6.50209
_cell_length_c     5.59834
_cell_angle_alpha  64.54007
_cell_angle_beta   59.99843
_cell_angle_gamma  90.00279
_cell_volume       153.20027
_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
  Tm1 Tm 0.72119 0.16359 0.55750 1.00000
  Tm2 Tm 0.27881 0.83641 0.44250 1.00000
  Mn1 Mn 1.00000 1.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.26839 0.30735 0.46318 1.00000
  Rh2 Rh 0.73144 0.69308 0.03827 1.00000
  Rh3 Rh 0.23025 0.69305 0.03832 1.00000
  Rh4 Rh 0.76975 0.30695 0.96168 1.00000
  Rh5 Rh 0.26856 0.30691 0.96173 1.00000
  Rh6 Rh 0.73161 0.69265 0.53682 1.00000
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