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TbPu(ZrAs2)2

Alexandria ALEX

Alex-ID: agm045160892 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbPu(ZrAs2)2
Alex-ID
agm045160892
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
360.66
ų
Cell a
7.9879
Å
Cell b
7.9879
Å
Cell c
7.9879
Å
α angle
119.96
°
β angle
119.94
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu(ZrAs2)2
Tb
2.00 · 12.5%
Pu
2.00 · 12.5%
Zr
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.2315
eV/atom
Corrected total energy
-129.0209
eV
Raw total energy
-129.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.0939
Total magnetisation
10.9400
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PuZrAs2 TbAs ZrAs

Computed at

2025-03-24 14:33:50

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: agm045160892).

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 agm045160892
data_agm045160892
_cell_length_a     7.98788
_cell_length_b     7.98788
_cell_length_c     7.98788
_cell_angle_alpha  119.96438
_cell_angle_beta   119.93794
_cell_angle_gamma  90.08462
_cell_volume       360.66109
_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
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.50000 1.00000
  As1 As 0.24543 0.25526 0.50983 1.00000
  As2 As 0.24543 0.73561 0.99017 1.00000
  As3 As 0.75457 0.26439 0.00983 1.00000
  As4 As 0.75457 0.74474 0.49017 1.00000
  As5 As 0.24589 0.25500 0.99089 1.00000
  As6 As 0.76411 0.25500 0.50911 1.00000
  As7 As 0.23589 0.74500 0.49089 1.00000
  As8 As 0.75411 0.74500 0.00911 1.00000
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