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TbEr(PuAs2)2

Alexandria ALEX

Alex-ID: agm018094271 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
TbEr(PuAs2)2
Alex-ID
agm018094271
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
197.72
ų
Cell a
7.1413
Å
Cell b
7.1413
Å
Cell c
7.1413
Å
α angle
131.90
°
β angle
131.90
°
γ angle
70.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr(PuAs2)2
Tb
1.00 · 12.5%
Er
1.00 · 12.5%
Pu
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.2404
eV/atom
Corrected total energy
-66.3803
eV
Raw total energy
-66.3803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
27.5973
Total magnetisation
0.0066
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

TbPu2As3 ErPu2As3 TbEr3As4

Computed at

2025-06-30 19:12:34

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: agm018094271).

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 agm018094271
data_agm018094271
_cell_length_a     7.14129
_cell_length_b     7.14129
_cell_length_c     7.14129
_cell_angle_alpha  131.90011
_cell_angle_beta   131.90011
_cell_angle_gamma  70.38683
_cell_volume       197.71957
_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
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50014 0.00014 0.50000 1.00000
  As2 As 0.99986 0.49986 0.50000 1.00000
  As3 As 0.25152 0.25152 0.00000 1.00000
  As4 As 0.74848 0.74848 0.00000 1.00000
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