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PuTeAs

Alexandria ALEX

Alex-ID: agm002199072 · Space group: Immm (#71)

Basic Information

Formula
PuTeAs
Alex-ID
agm002199072
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.10
ų
Cell a
4.1289
Å
Cell b
6.0805
Å
Cell c
7.5685
Å
α angle
113.69
°
β angle
105.84
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTeAs
As
2.00 · 33.3%
Te
2.00 · 33.3%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.7136
eV/atom
Corrected total energy
-48.5280
eV
Raw total energy
-48.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.7009
Total magnetisation
9.4689
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

PuTeAs

Computed at

2018-06-27 02:58:35

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: agm002199072).

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 agm002199072
data_agm002199072
_cell_length_a     4.12893
_cell_length_b     6.08047
_cell_length_c     7.56847
_cell_angle_alpha  113.68633
_cell_angle_beta   105.83603
_cell_angle_gamma  89.99295
_cell_volume       166.10358
_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
  As1 As 0.00002 0.80088 0.00000 1.00000
  As2 As 0.99998 0.19912 1.00000 1.00000
  Te1 Te 0.68174 0.68175 0.36350 1.00000
  Te2 Te 0.31826 0.31825 0.63650 1.00000
  Pu1 Pu 0.35758 0.85762 0.71524 1.00000
  Pu2 Pu 0.64242 0.14238 0.28476 1.00000
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