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Ce3(TmPu)2

Alexandria ALEX

Alex-ID: agm008973503 · Space group: P-1 (#2)

Basic Information

Formula
Ce3(TmPu)2
Alex-ID
agm008973503
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.86
ų
Cell a
3.4992
Å
Cell b
5.8846
Å
Cell c
9.8282
Å
α angle
92.11
°
β angle
106.97
°
γ angle
93.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(TmPu)2
Ce
3.00 · 42.9%
Tm
2.00 · 28.6%
Pu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
0.1824
eV/atom
Corrected total energy
-54.1314
eV
Raw total energy
-54.1314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.0490
Total magnetisation
-11.1373
μB

Additional Information

Prototype ID

A2B2C3_546_spg12

Decomposition

Pu Tm Ce6Pu

Computed at

2024-03-10 09:05:32.558926

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: agm008973503).

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 agm008973503
data_agm008973503
_cell_length_a     3.49916
_cell_length_b     5.88463
_cell_length_c     9.82819
_cell_angle_alpha  92.10754
_cell_angle_beta   106.96863
_cell_angle_gamma  93.59078
_cell_volume       192.86314
_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 0.69140 0.27054 0.72059 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.30860 0.72946 0.27941 1.00000
  Tm1 Tm 0.96314 0.23627 0.39409 1.00000
  Tm2 Tm 0.03686 0.76373 0.60591 1.00000
  Pu1 Pu 0.42553 0.40125 0.11000 1.00000
  Pu2 Pu 0.57447 0.59875 0.89000 1.00000
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