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TbPu2(ZrP2)3

Alexandria ALEX

Alex-ID: agm047492940 · Space group: C2/m (#12)

Basic Information

Formula
TbPu2(ZrP2)3
Alex-ID
agm047492940
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.57
ų
Cell a
6.6737
Å
Cell b
6.6737
Å
Cell c
6.7188
Å
α angle
80.48
°
β angle
99.52
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu2(ZrP2)3
Tb
1.00 · 8.3%
Pu
2.00 · 16.7%
Zr
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.3795
eV/atom
Corrected total energy
-107.9537
eV
Raw total energy
-107.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
21.6998
Total magnetisation
10.5309
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbPu2(ZrP2)3

Computed at

2024-11-30 07:12:23.939029

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: agm047492940).

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 agm047492940
data_agm047492940
_cell_length_a     6.67366
_cell_length_b     6.67366
_cell_length_c     6.71877
_cell_angle_alpha  80.47771
_cell_angle_beta   99.52229
_cell_angle_gamma  60.00705
_cell_volume       244.57314
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33323 0.33323 0.00000 1.00000
  Pu2 Pu 0.66677 0.66677 0.00000 1.00000
  Zr1 Zr 0.16533 0.16533 0.50000 1.00000
  Zr2 Zr 0.83467 0.83467 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.42425 0.91228 0.26292 1.00000
  P2 P 0.24901 0.75099 0.73683 1.00000
  P3 P 0.57575 0.08772 0.73708 1.00000
  P4 P 0.08772 0.57575 0.26292 1.00000
  P5 P 0.75099 0.24901 0.26317 1.00000
  P6 P 0.91228 0.42425 0.73708 1.00000
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