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Ce14TmPu

Alexandria ALEX

Alex-ID: agm005806259 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce14TmPu
Alex-ID
agm005806259
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
420.61
ų
Cell a
6.6822
Å
Cell b
6.6822
Å
Cell c
9.4198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce14TmPu
Ce
14.00 · 87.5%
Tm
1.00 · 6.3%
Pu
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-101.3232
eV
Raw total energy
-101.3232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
36.6374
Total magnetisation
3.9908
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ce Tm Ce6Pu

Computed at

2023-07-18 17:14:27.963040

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: agm005806259).

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 agm005806259
data_agm005806259
_cell_length_a     6.68218
_cell_length_b     6.68218
_cell_length_c     9.41979
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.02212
_cell_volume       420.60756
_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 0.37555 0.62445 0.50000 1.00000
  Ce2 Ce 0.87444 0.12556 0.50000 1.00000
  Ce3 Ce 0.87461 0.62481 1.00000 1.00000
  Ce4 Ce 0.87529 0.62523 0.50000 1.00000
  Ce5 Ce 0.37519 0.12539 1.00000 1.00000
  Ce6 Ce 0.37477 0.12471 0.50000 1.00000
  Ce7 Ce 0.62651 0.87629 0.74794 1.00000
  Ce8 Ce 0.62651 0.87629 0.25206 1.00000
  Ce9 Ce 0.12371 0.37349 0.74794 1.00000
  Ce10 Ce 0.12371 0.37349 0.25206 1.00000
  Ce11 Ce 0.12391 0.87609 0.74766 1.00000
  Ce12 Ce 0.12391 0.87609 0.25234 1.00000
  Ce13 Ce 0.62609 0.37391 0.74836 1.00000
  Ce14 Ce 0.62609 0.37391 0.25164 1.00000
  Tm1 Tm 0.37426 0.62574 0.00000 1.00000
  Pu1 Pu 0.87543 0.12457 1.00000 1.00000
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