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Ce2Y(TmRu2)3

Alexandria ALEX

Alex-ID: agm044234514 · Space group: Immm (#71)

Basic Information

Formula
Ce2Y(TmRu2)3
Alex-ID
agm044234514
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.91
ų
Cell a
8.2854
Å
Cell b
8.2854
Å
Cell c
4.8270
Å
α angle
73.09
°
β angle
106.91
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y(TmRu2)3
Ce
2.00 · 16.7%
Y
1.00 · 8.3%
Tm
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.4267
eV/atom
Corrected total energy
-92.5208
eV
Raw total energy
-92.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
6.4546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CeTm2Ru3 CeRu Ce(YRu)2 TmRu2

Computed at

2024-11-26 12:21:51.017796

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: agm044234514).

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 agm044234514
data_agm044234514
_cell_length_a     8.28538
_cell_length_b     8.28538
_cell_length_c     4.82699
_cell_angle_alpha  73.08764
_cell_angle_beta   106.91236
_cell_angle_gamma  60.36560
_cell_volume       234.90645
_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 0.33211 0.33211 0.50000 1.00000
  Ce2 Ce 0.66789 0.66789 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.16133 0.16133 0.00000 1.00000
  Tm2 Tm 0.83867 0.83867 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.91661 0.42496 0.24638 1.00000
  Ru2 Ru 0.73666 0.26334 0.73673 1.00000
  Ru3 Ru 0.08339 0.57504 0.75362 1.00000
  Ru4 Ru 0.57504 0.08339 0.24638 1.00000
  Ru5 Ru 0.26334 0.73666 0.26327 1.00000
  Ru6 Ru 0.42496 0.91661 0.75362 1.00000
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