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Ca3(PuTe2)4

Alexandria ALEX

Alex-ID: agm005702352 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(PuTe2)4
Alex-ID
agm005702352
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.43
ų
Cell a
8.9627
Å
Cell b
8.9685
Å
Cell c
8.9685
Å
α angle
90.28
°
β angle
119.81
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(PuTe2)4
Ca
3.00 · 20.0%
Pu
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-1.2354
eV/atom
Corrected total energy
-106.9990
eV
Raw total energy
-106.9990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
70.4782
Total magnetisation
0.4337
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

PuTe Pu3Te4 CaTe

Computed at

2023-06-29 18:36:10.162946

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: agm005702352).

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 agm005702352
data_agm005702352
_cell_length_a     8.96272
_cell_length_b     8.96854
_cell_length_c     8.96854
_cell_angle_alpha  90.28130
_cell_angle_beta   119.81036
_cell_angle_gamma  119.81037
_cell_volume       511.42748
_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 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.49547 0.24603 0.24603 1.00000
  Te2 Te 1.00000 0.74982 0.25018 1.00000
  Te3 Te 0.99736 0.24938 0.24938 1.00000
  Te4 Te 0.50000 0.74953 0.25047 1.00000
  Te5 Te 0.50000 0.25047 0.74953 1.00000
  Te6 Te 0.00264 0.75062 0.75062 1.00000
  Te7 Te 0.00000 0.25018 0.74982 1.00000
  Te8 Te 0.50453 0.75397 0.75397 1.00000
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