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AcPuBiTe

Alexandria ALEX

Alex-ID: agm005200445 · Space group: P4/nmm (#129)

Basic Information

Formula
AcPuBiTe
Alex-ID
agm005200445
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
272.17
ų
Cell a
4.7470
Å
Cell b
4.7470
Å
Cell c
12.0785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuBiTe
Ac
2.00 · 25.0%
Pu
2.00 · 25.0%
Bi
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3246
eV/atom
Formation energy
-0.7203
eV/atom
Corrected total energy
-56.6882
eV
Raw total energy
-56.6882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9217
Total magnetisation
13.4204
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

AcBi PuTe

Computed at

2022-07-10 19:15:01.560887

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: agm005200445).

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 agm005200445
data_agm005200445
_cell_length_a     4.74697
_cell_length_b     4.74697
_cell_length_c     12.07847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.17294
_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
  Ac1 Ac 0.50000 0.00000 0.70027 1.00000
  Ac2 Ac 0.00000 0.50000 0.29973 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.80578 1.00000
  Bi2 Bi 0.50000 0.00000 0.19422 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
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