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CaPuAgTe3

Alexandria ALEX

Alex-ID: agm005035704 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPuAgTe3
Alex-ID
agm005035704
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
369.60
ų
Cell a
4.3667
Å
Cell b
8.5380
Å
Cell c
10.2039
Å
α angle
103.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuAgTe3
Ca
2.00 · 16.7%
Pu
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.9687
eV/atom
Corrected total energy
-68.8452
eV
Raw total energy
-68.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
28.7326
Total magnetisation
9.9980
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

CaTe PuTe2 Ag

Computed at

2022-07-05 13:04:06.296885

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: agm005035704).

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 agm005035704
data_agm005035704
_cell_length_a     4.36667
_cell_length_b     8.53803
_cell_length_c     10.20386
_cell_angle_alpha  103.70327
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.59946
_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 0.25000 0.20604 0.27474 1.00000
  Ca2 Ca 0.75000 0.79396 0.72526 1.00000
  Pu1 Pu 0.25000 0.67815 0.16540 1.00000
  Pu2 Pu 0.75000 0.32185 0.83460 1.00000
  Ag1 Ag 0.25000 0.08472 0.58354 1.00000
  Ag2 Ag 0.75000 0.91528 0.41646 1.00000
  Te1 Te 0.75000 0.92970 0.14380 1.00000
  Te2 Te 0.25000 0.07030 0.85620 1.00000
  Te3 Te 0.25000 0.72385 0.47898 1.00000
  Te4 Te 0.75000 0.27615 0.52102 1.00000
  Te5 Te 0.75000 0.41600 0.15314 1.00000
  Te6 Te 0.25000 0.58400 0.84686 1.00000
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