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Ca3Pm2PuTe6

Alexandria ALEX

Alex-ID: agm004615482 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pm2PuTe6
Alex-ID
agm004615482
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.57
ų
Cell a
4.4540
Å
Cell b
9.0277
Å
Cell c
10.0633
Å
α angle
103.83
°
β angle
102.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm2PuTe6
Ca
3.00 · 25.0%
Pm
2.00 · 16.7%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-1.4488
eV/atom
Corrected total energy
-66.0747
eV
Raw total energy
-66.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
17.6078
Total magnetisation
6.1276
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm2PuTe3 CaTe

Computed at

2022-06-26 16:13:57.086544

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: agm004615482).

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 agm004615482
data_agm004615482
_cell_length_a     4.45400
_cell_length_b     9.02774
_cell_length_c     10.06330
_cell_angle_alpha  103.82736
_cell_angle_beta   102.78535
_cell_angle_gamma  90.00000
_cell_volume       382.57414
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.83338 0.16576 0.66677 1.00000
  Ca3 Ca 0.16662 0.83424 0.33323 1.00000
  Pm1 Pm 0.83345 0.66596 0.66691 1.00000
  Pm2 Pm 0.16655 0.33404 0.33309 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33267 0.91704 0.66535 1.00000
  Te2 Te 0.66638 0.58574 0.33276 1.00000
  Te3 Te 0.66733 0.08296 0.33465 1.00000
  Te4 Te 0.99964 0.25018 0.99929 1.00000
  Te5 Te 0.00036 0.74982 0.00071 1.00000
  Te6 Te 0.33362 0.41426 0.66724 1.00000
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