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Ce3(TmU3)2

Alexandria ALEX

Alex-ID: agm011815457 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(TmU3)2
Alex-ID
agm011815457
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.32
ų
Cell a
10.5573
Å
Cell b
10.5573
Å
Cell c
8.3181
Å
α angle
70.07
°
β angle
70.07
°
γ angle
17.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(TmU3)2
Ce
3.00 · 27.3%
Tm
2.00 · 18.2%
U
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
0.2356
eV/atom
Corrected total energy
-91.8824
eV
Raw total energy
-91.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.6925
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C6_776_spg12

Decomposition

Ce Tm U

Computed at

2024-06-24 11:21:44.218922

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: agm011815457).

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 agm011815457
data_agm011815457
_cell_length_a     10.55725
_cell_length_b     10.55725
_cell_length_c     8.31809
_cell_angle_alpha  70.06688
_cell_angle_beta   70.06688
_cell_angle_gamma  17.75284
_cell_volume       265.32095
_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
  Ce2 Ce 0.26142 0.26142 0.66693 1.00000
  Ce3 Ce 0.73858 0.73858 0.33307 1.00000
  Tm1 Tm 0.83900 0.83900 0.91628 1.00000
  Tm2 Tm 0.16100 0.16100 0.08372 1.00000
  U1 U 0.51697 0.51697 0.30562 1.00000
  U2 U 0.37181 0.37181 0.25904 1.00000
  U3 U 0.48303 0.48303 0.69438 1.00000
  U4 U 0.62819 0.62819 0.74096 1.00000
  U5 U 0.90789 0.90789 0.47258 1.00000
  U6 U 0.09211 0.09211 0.52742 1.00000
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