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DyTm2Rh3

Alexandria ALEX

Alex-ID: agm035013391 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
DyTm2Rh3
Alex-ID
agm035013391
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.22
ų
Cell a
7.5785
Å
Cell b
7.5785
Å
Cell c
3.3993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2Rh3
Dy
1.00 · 16.7%
Tm
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9494
eV/atom
Corrected total energy
-41.2976
eV
Raw total energy
-41.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3811
eV
DOS at Fermi level
1.3434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2158_spg38

Decomposition

DyTm2Rh3

Computed at

2024-11-13 12:20:58.734997

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: agm035013391).

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 agm035013391
data_agm035013391
_cell_length_a     7.57846
_cell_length_b     7.57846
_cell_length_c     3.39926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09890
_cell_volume       117.22302
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.83278 0.16722 0.00000 1.00000
  Tm2 Tm 0.16722 0.83278 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.66819 0.33181 0.50000 1.00000
  Rh3 Rh 0.33181 0.66819 0.50000 1.00000
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