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Ce2TmRu2

Alexandria ALEX

Alex-ID: agm003397482 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2TmRu2
Alex-ID
agm003397482
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
471.30
ų
Cell a
6.8693
Å
Cell b
6.7157
Å
Cell c
10.2935
Å
α angle
90.00
°
β angle
82.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmRu2
Ce
8.00 · 40.0%
Tm
4.00 · 20.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.3304
eV/atom
Corrected total energy
-146.1721
eV
Raw total energy
-146.1721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
30.6752
Total magnetisation
1.8039
μB

Additional Information

Prototype ID

AB2C2_1517_spg14

Decomposition

Ce(TmRu)2 Ce4Ru3 Ce16Ru9

Computed at

2022-02-11 23:45:50.936369

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: agm003397482).

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 agm003397482
data_agm003397482
_cell_length_a     6.86930
_cell_length_b     6.71575
_cell_length_c     10.29349
_cell_angle_alpha  90.00138
_cell_angle_beta   82.97826
_cell_angle_gamma  90.00056
_cell_volume       471.30279
_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 0.41754 0.24397 0.01060 1.00000
  Ce2 Ce 0.91755 0.25602 0.01061 1.00000
  Ce3 Ce 0.08245 0.74398 0.98939 1.00000
  Ce4 Ce 0.58246 0.75603 0.98940 1.00000
  Ce5 Ce 0.96237 0.71282 0.32908 1.00000
  Ce6 Ce 0.46236 0.78717 0.32909 1.00000
  Ce7 Ce 0.53764 0.21283 0.67091 1.00000
  Ce8 Ce 0.03763 0.28718 0.67092 1.00000
  Tm1 Tm 0.55005 0.28726 0.33091 1.00000
  Tm2 Tm 0.44995 0.71274 0.66909 1.00000
  Tm3 Tm 0.05005 0.21274 0.33090 1.00000
  Tm4 Tm 0.94995 0.78726 0.66910 1.00000
  Ru1 Ru 0.77949 0.99995 0.16414 1.00000
  Ru2 Ru 0.27945 0.50005 0.16413 1.00000
  Ru3 Ru 0.72055 0.49995 0.83587 1.00000
  Ru4 Ru 0.22051 0.00005 0.83586 1.00000
  Ru5 Ru 0.76723 0.49465 0.50529 1.00000
  Ru6 Ru 0.26717 0.00536 0.50530 1.00000
  Ru7 Ru 0.73283 0.99464 0.49470 1.00000
  Ru8 Ru 0.23277 0.50535 0.49471 1.00000
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