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Er2PuTe3

Alexandria ALEX

Alex-ID: agm005652067 · Space group: Immm (#71)

Basic Information

Formula
Er2PuTe3
Alex-ID
agm005652067
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.05
ų
Cell a
4.3330
Å
Cell b
6.1604
Å
Cell c
7.5622
Å
α angle
114.04
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuTe3
Er
2.00 · 33.3%
Pu
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.1972
eV/atom
Corrected total energy
-40.0659
eV
Raw total energy
-40.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.3100
Total magnetisation
6.1247
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Er5Te6 ErPuTe2 Pu

Computed at

2023-08-25 06:17:11.880815

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: agm005652067).

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 agm005652067
data_agm005652067
_cell_length_a     4.33295
_cell_length_b     6.16039
_cell_length_c     7.56215
_cell_angle_alpha  114.03644
_cell_angle_beta   106.64791
_cell_angle_gamma  90.00000
_cell_volume       175.04569
_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
  Er1 Er 0.83500 0.83500 0.17000 1.00000
  Er2 Er 0.16500 0.16500 0.83000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.82872 0.32872 0.15744 1.00000
  Te2 Te 0.17128 0.67128 0.84256 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
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