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Ca3Pm(PuTe3)2

Alexandria ALEX

Alex-ID: agm004615481 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pm(PuTe3)2
Alex-ID
agm004615481
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.44
ų
Cell a
7.7382
Å
Cell b
7.7382
Å
Cell c
7.8304
Å
α angle
99.48
°
β angle
99.48
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm(PuTe3)2
Ca
3.00 · 25.0%
Pm
1.00 · 8.3%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.3867
eV/atom
Corrected total energy
-74.9110
eV
Raw total energy
-74.9110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.1271
Total magnetisation
12.2905
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm3Pu5Te8 CaTe PuTe

Computed at

2022-06-26 16:06:02.923526

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: agm004615481).

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 agm004615481
data_agm004615481
_cell_length_a     7.73820
_cell_length_b     7.73820
_cell_length_c     7.83041
_cell_angle_alpha  99.48458
_cell_angle_beta   99.48458
_cell_angle_gamma  119.98706
_cell_volume       383.43854
_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
  Ca1 Ca 0.16599 0.83401 0.50000 1.00000
  Ca2 Ca 0.83401 0.16599 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33314 0.66686 0.00000 1.00000
  Pu2 Pu 0.66686 0.33314 0.00000 1.00000
  Te1 Te 0.91623 0.58234 0.74912 1.00000
  Te2 Te 0.74934 0.74934 0.25057 1.00000
  Te3 Te 0.08377 0.41766 0.25088 1.00000
  Te4 Te 0.58234 0.91623 0.74912 1.00000
  Te5 Te 0.25066 0.25066 0.74943 1.00000
  Te6 Te 0.41766 0.08377 0.25088 1.00000
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