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PuZr4Tl

Alexandria ALEX

Alex-ID: agm003753271 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PuZr4Tl
Alex-ID
agm003753271
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
280.89
ų
Cell a
3.3455
Å
Cell b
8.0227
Å
Cell c
10.7005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZr4Tl
Pu
2.00 · 16.7%
Zr
8.00 · 66.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-101.4168
eV
Raw total energy
-101.4167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.9061
Total magnetisation
10.8505
μB

Additional Information

Prototype ID

ABC4_1141_spg36

Decomposition

Zr3Tl Pu Zr

Computed at

2022-04-19 13:22:05.030248

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: agm003753271).

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 agm003753271
data_agm003753271
_cell_length_a     3.34547
_cell_length_b     8.02270
_cell_length_c     10.70054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.03446
_cell_volume       280.88738
_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
  Pu1 Pu 0.64957 0.29915 0.77968 1.00000
  Pu2 Pu 0.35043 0.70085 0.27968 1.00000
  Zr1 Zr 0.02078 0.04156 0.23581 1.00000
  Zr2 Zr 0.97922 0.95844 0.73581 1.00000
  Zr3 Zr 0.86440 0.72880 0.02994 1.00000
  Zr4 Zr 0.13560 0.27120 0.52994 1.00000
  Zr5 Zr 0.68431 0.36861 0.29039 1.00000
  Zr6 Zr 0.31569 0.63139 0.79039 1.00000
  Zr7 Zr 0.47168 0.94336 0.48233 1.00000
  Zr8 Zr 0.52832 0.05664 0.98233 1.00000
  Tl1 Tl 0.80544 0.61088 0.54285 1.00000
  Tl2 Tl 0.19456 0.38912 0.04285 1.00000
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