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Dy4TmRh2

Alexandria ALEX

Alex-ID: agm016636733 · Space group: C2/m (#12)

Basic Information

Formula
Dy4TmRh2
Alex-ID
agm016636733
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.03
ų
Cell a
6.2807
Å
Cell b
6.2807
Å
Cell c
8.8659
Å
α angle
65.16
°
β angle
114.84
°
γ angle
145.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TmRh2
Dy
4.00 · 57.1%
Tm
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.5910
eV/atom
Corrected total energy
-41.7264
eV
Raw total energy
-41.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7655
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C4_319_spg71

Decomposition

Tm5Rh3 Dy5Rh2 Dy3Rh

Computed at

2025-04-19 03:28:24

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: agm016636733).

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 agm016636733
data_agm016636733
_cell_length_a     6.28073
_cell_length_b     6.28073
_cell_length_c     8.86592
_cell_angle_alpha  65.15622
_cell_angle_beta   114.84378
_cell_angle_gamma  145.01237
_cell_volume       180.03383
_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 0.11503 0.88497 0.92897 1.00000
  Dy2 Dy 0.88497 0.11503 0.07103 1.00000
  Dy3 Dy 0.33353 0.66647 0.69071 1.00000
  Dy4 Dy 0.66647 0.33353 0.30929 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.67620 0.32380 0.73804 1.00000
  Rh2 Rh 0.32380 0.67620 0.26196 1.00000
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