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Dy3TmRh4

Alexandria ALEX

Alex-ID: agm056205322 · Space group: Pmmn (#59)

Basic Information

Formula
Dy3TmRh4
Alex-ID
agm056205322
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
318.05
ų
Cell a
4.8609
Å
Cell b
6.7280
Å
Cell c
9.7251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmRh4
Dy
6.00 · 37.5%
Tm
2.00 · 12.5%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.8968
eV/atom
Corrected total energy
-109.7253
eV
Raw total energy
-109.7253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.9643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_264_spg2

Decomposition

Dy5TmRh6 Dy2TmRh3

Computed at

2024-12-09 14:31:23

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: agm056205322).

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 agm056205322
data_agm056205322
_cell_length_a     4.86094
_cell_length_b     6.72800
_cell_length_c     9.72510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.05380
_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 0.00000 0.50000 0.37483 1.00000
  Dy2 Dy 0.50000 0.00000 0.62517 1.00000
  Dy3 Dy 0.50000 0.50000 0.62616 1.00000
  Dy4 Dy 0.50000 0.50000 0.12392 1.00000
  Dy5 Dy 0.00000 0.00000 0.37384 1.00000
  Dy6 Dy 0.00000 0.00000 0.87608 1.00000
  Tm1 Tm 0.00000 0.50000 0.87531 1.00000
  Tm2 Tm 0.50000 0.00000 0.12469 1.00000
  Rh1 Rh 0.00000 0.74893 0.62643 1.00000
  Rh2 Rh 0.50000 0.25098 0.87635 1.00000
  Rh3 Rh 0.50000 0.24893 0.37357 1.00000
  Rh4 Rh 0.00000 0.75098 0.12365 1.00000
  Rh5 Rh 0.50000 0.74902 0.87635 1.00000
  Rh6 Rh 0.00000 0.25107 0.62643 1.00000
  Rh7 Rh 0.00000 0.24902 0.12365 1.00000
  Rh8 Rh 0.50000 0.75107 0.37357 1.00000
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