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DyTm5Rh6

Alexandria ALEX

Alex-ID: agm006114954 · Space group: Cmmm (#65)

Basic Information

Formula
DyTm5Rh6
Alex-ID
agm006114954
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.92
ų
Cell a
4.7709
Å
Cell b
6.8139
Å
Cell c
7.5515
Å
α angle
90.00
°
β angle
71.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm5Rh6
Tm
5.00 · 41.7%
Rh
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.9548
eV/atom
Corrected total energy
-82.5276
eV
Raw total energy
-82.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.1626
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

DyTm2Rh3 TmRh

Computed at

2023-09-18 06:15:27.501170

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: agm006114954).

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 agm006114954
data_agm006114954
_cell_length_a     4.77087
_cell_length_b     6.81389
_cell_length_c     7.55149
_cell_angle_alpha  89.99988
_cell_angle_beta   71.58550
_cell_angle_gamma  89.99960
_cell_volume       232.91549
_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 0.66678 0.50000 0.66644 1.00000
  Tm2 Tm 0.33275 1.00000 0.33450 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66725 0.00000 0.66550 1.00000
  Tm5 Tm 0.33322 0.50000 0.33356 1.00000
  Rh1 Rh 0.83267 0.74895 0.33467 1.00000
  Rh2 Rh 0.83266 0.25105 0.33467 1.00000
  Rh3 Rh 0.50001 0.25236 0.00000 1.00000
  Rh4 Rh 0.49999 0.74764 1.00000 1.00000
  Rh5 Rh 0.16734 0.74895 0.66533 1.00000
  Rh6 Rh 0.16733 0.25105 0.66533 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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