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Ce4Tm3PuAs8

Alexandria ALEX

Alex-ID: agm061360181 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Tm3PuAs8
Alex-ID
agm061360181
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.09
ų
Cell a
8.2855
Å
Cell b
8.2855
Å
Cell c
8.2855
Å
α angle
60.21
°
β angle
60.21
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Tm3PuAs8
Ce
4.00 · 25.0%
Tm
3.00 · 18.8%
Pu
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.4018
eV/atom
Corrected total energy
-111.1073
eV
Raw total energy
-111.1073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
31.0077
Total magnetisation
7.9605
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CeAs Ce2PuAs3 TmAs

Computed at

2025-03-10 15:21:43

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: agm061360181).

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 agm061360181
data_agm061360181
_cell_length_a     8.28548
_cell_length_b     8.28548
_cell_length_c     8.28548
_cell_angle_alpha  60.20771
_cell_angle_beta   60.20771
_cell_angle_gamma  60.20771
_cell_volume       404.08719
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75110 0.25454 0.75110 1.00000
  As2 As 0.25454 0.75110 0.75110 1.00000
  As3 As 0.74747 0.74747 0.74747 1.00000
  As4 As 0.75110 0.75110 0.25454 1.00000
  As5 As 0.24890 0.24890 0.74546 1.00000
  As6 As 0.25253 0.25253 0.25253 1.00000
  As7 As 0.74546 0.24890 0.24890 1.00000
  As8 As 0.24890 0.74546 0.24890 1.00000
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