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Dy2TmRh2

Alexandria ALEX

Alex-ID: agm003397971 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2TmRh2
Alex-ID
agm003397971
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
470.51
ų
Cell a
6.9468
Å
Cell b
6.8339
Å
Cell c
9.9275
Å
α angle
90.00
°
β angle
93.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmRh2
Dy
8.00 · 40.0%
Tm
4.00 · 20.0%
Rh
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.7504
eV/atom
Corrected total energy
-128.5348
eV
Raw total energy
-128.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
13.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1517_spg14

Decomposition

Tm5Rh3 Dy5Rh3 TmRh

Computed at

2022-02-11 19:33:22.015041

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: agm003397971).

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 agm003397971
data_agm003397971
_cell_length_a     6.94683
_cell_length_b     6.83385
_cell_length_c     9.92752
_cell_angle_alpha  90.00000
_cell_angle_beta   93.31307
_cell_angle_gamma  90.00000
_cell_volume       470.50761
_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
  Dy1 Dy 0.47087 0.25090 0.02107 1.00000
  Dy2 Dy 0.97087 0.24910 0.02107 1.00000
  Dy3 Dy 0.02913 0.75090 0.97893 1.00000
  Dy4 Dy 0.52913 0.74910 0.97893 1.00000
  Dy5 Dy 0.86596 0.66115 0.29504 1.00000
  Dy6 Dy 0.36596 0.83885 0.29504 1.00000
  Dy7 Dy 0.63404 0.16115 0.70496 1.00000
  Dy8 Dy 0.13404 0.33885 0.70496 1.00000
  Tm1 Tm 0.49391 0.31503 0.37185 1.00000
  Tm2 Tm 0.50609 0.68497 0.62815 1.00000
  Tm3 Tm 0.99391 0.18497 0.37185 1.00000
  Tm4 Tm 0.00609 0.81503 0.62815 1.00000
  Rh1 Rh 0.72724 0.00054 0.16430 1.00000
  Rh2 Rh 0.22724 0.49946 0.16430 1.00000
  Rh3 Rh 0.77276 0.50054 0.83570 1.00000
  Rh4 Rh 0.27276 0.99946 0.83570 1.00000
  Rh5 Rh 0.80092 0.44990 0.53716 1.00000
  Rh6 Rh 0.30092 0.05010 0.53716 1.00000
  Rh7 Rh 0.69908 0.94990 0.46284 1.00000
  Rh8 Rh 0.19908 0.55010 0.46284 1.00000
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