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Ce3Tm2PuAs6

Alexandria ALEX

Alex-ID: agm041237683 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Tm2PuAs6
Alex-ID
agm041237683
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.99
ų
Cell a
7.2044
Å
Cell b
7.2044
Å
Cell c
7.1766
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tm2PuAs6
Ce
3.00 · 25.0%
Tm
2.00 · 16.7%
Pu
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.3801
eV/atom
Corrected total energy
-85.5348
eV
Raw total energy
-85.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
25.5490
Total magnetisation
7.3129
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeAs Ce2PuAs3 TmAs

Computed at

2025-01-20 11:27:47

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: agm041237683).

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 agm041237683
data_agm041237683
_cell_length_a     7.20436
_cell_length_b     7.20436
_cell_length_c     7.17662
_cell_angle_alpha  80.36944
_cell_angle_beta   99.63056
_cell_angle_gamma  59.99958
_cell_volume       303.98950
_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 0.16598 0.16598 0.00000 1.00000
  Ce2 Ce 0.83402 0.83402 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.33304 0.33304 0.50000 1.00000
  Tm2 Tm 0.66696 0.66696 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41700 0.91865 0.74406 1.00000
  As2 As 0.25488 0.74512 0.25738 1.00000
  As3 As 0.58300 0.08135 0.25594 1.00000
  As4 As 0.08135 0.58300 0.74406 1.00000
  As5 As 0.74512 0.25488 0.74262 1.00000
  As6 As 0.91865 0.41700 0.25594 1.00000
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