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Ho2PuTe4

Alexandria ALEX

Alex-ID: agm005988024 · Space group: I-42d (#122)

Basic Information

Formula
Ho2PuTe4
Alex-ID
agm005988024
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
405.61
ų
Cell a
8.0773
Å
Cell b
8.0773
Å
Cell c
8.0773
Å
α angle
109.09
°
β angle
110.23
°
γ angle
109.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuTe4
Ho
4.00 · 28.6%
Pu
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-1.2386
eV/atom
Corrected total energy
-89.4514
eV
Raw total energy
-89.4514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9996
Total magnetisation
11.9900
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ho2Te3 PuTe

Computed at

2023-10-16 11:15:31

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: agm005988024).

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 agm005988024
data_agm005988024
_cell_length_a     8.07726
_cell_length_b     8.07726
_cell_length_c     8.07726
_cell_angle_alpha  109.09179
_cell_angle_beta   110.23278
_cell_angle_gamma  109.09178
_cell_volume       405.61321
_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
  Ho1 Ho 0.37500 0.87951 0.75451 1.00000
  Ho2 Ho 0.50451 0.37951 0.62500 1.00000
  Ho3 Ho 0.87500 0.12049 0.49549 1.00000
  Ho4 Ho 0.24549 0.62049 0.12500 1.00000
  Pu1 Pu 0.75000 0.50000 0.25000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.76905 0.24905 0.86928 1.00000
  Te2 Te 0.98095 0.60023 0.73000 1.00000
  Te3 Te 0.62023 0.75095 0.52000 1.00000
  Te4 Te 0.12977 0.39977 0.38072 1.00000
  Te5 Te 0.48000 0.10023 0.23095 1.00000
  Te6 Te 0.61928 0.74905 0.01905 1.00000
  Te7 Te 0.27000 0.25095 0.87023 1.00000
  Te8 Te 0.13072 0.89977 0.37977 1.00000
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