Navigation

HEAS Data Platform · Materials Science Database

DyTm3Ru

Alexandria ALEX

Alex-ID: agm005804468 · Space group: C2/m (#12)

Basic Information

Formula
DyTm3Ru
Alex-ID
agm005804468
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.67
ų
Cell a
3.5234
Å
Cell b
9.4283
Å
Cell c
8.7150
Å
α angle
105.58
°
β angle
101.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm3Ru
Dy
2.00 · 20.0%
Tm
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-55.4192
eV
Raw total energy
-55.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.3358
Total magnetisation
0.5355
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

Tm3Ru Dy

Computed at

2023-07-08 02:54:20.385744

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: agm005804468).

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 agm005804468
data_agm005804468
_cell_length_a     3.52339
_cell_length_b     9.42832
_cell_length_c     8.71496
_cell_angle_alpha  105.57597
_cell_angle_beta   101.66249
_cell_angle_gamma  90.00000
_cell_volume       272.66605
_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 0.69344 0.31029 0.38689 1.00000
  Dy2 Dy 0.30656 0.68971 0.61311 1.00000
  Tm1 Tm 0.00157 0.17685 0.00314 1.00000
  Tm2 Tm 0.99843 0.82315 0.99686 1.00000
  Tm3 Tm 0.31560 0.13053 0.63120 1.00000
  Tm4 Tm 0.68440 0.86947 0.36880 1.00000
  Tm5 Tm 0.09884 0.54161 0.19768 1.00000
  Tm6 Tm 0.90116 0.45839 0.80232 1.00000
  Ru1 Ru 0.86407 0.93634 0.72815 1.00000
  Ru2 Ru 0.13593 0.06366 0.27185 1.00000
Get direct link