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CeDy2(TmRu2)3

Alexandria ALEX

Alex-ID: agm047669769 · Space group: Immm (#71)

Basic Information

Formula
CeDy2(TmRu2)3
Alex-ID
agm047669769
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.28
ų
Cell a
8.2516
Å
Cell b
8.2516
Å
Cell c
8.2516
Å
α angle
146.12
°
β angle
131.53
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2(TmRu2)3
Ce
1.00 · 8.3%
Dy
2.00 · 16.7%
Tm
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.4250
eV/atom
Corrected total energy
-89.3115
eV
Raw total energy
-89.3115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Dy4Ru3 CeTm5Ru6 Ce(DyRu)2 DyRu2

Computed at

2024-11-02 22:47:34.882284

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: agm047669769).

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 agm047669769
data_agm047669769
_cell_length_a     8.25156
_cell_length_b     8.25156
_cell_length_c     8.25156
_cell_angle_alpha  146.11560
_cell_angle_beta   131.52910
_cell_angle_gamma  60.45122
_cell_volume       232.27736
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66508 0.66508 0.00000 1.00000
  Dy2 Dy 0.33492 0.33492 0.00000 1.00000
  Tm1 Tm 0.82817 0.32817 0.50000 1.00000
  Tm2 Tm 0.17183 0.67183 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.08082 0.83821 0.24261 1.00000
  Ru2 Ru 0.23816 0.50000 0.73816 1.00000
  Ru3 Ru 0.91918 0.16179 0.75739 1.00000
  Ru4 Ru 0.40439 0.16179 0.24261 1.00000
  Ru5 Ru 0.76184 0.50000 0.26184 1.00000
  Ru6 Ru 0.59561 0.83821 0.75739 1.00000
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