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Ho4Pu3Te8

Alexandria ALEX

Alex-ID: agm005702941 · Space group: C2/m (#12)

Basic Information

Formula
Ho4Pu3Te8
Alex-ID
agm005702941
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
472.27
ų
Cell a
8.7280
Å
Cell b
8.7326
Å
Cell c
8.7326
Å
α angle
90.12
°
β angle
119.85
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Pu3Te8
Ho
4.00 · 26.7%
Pu
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.2526
eV/atom
Corrected total energy
-105.2320
eV
Raw total energy
-105.2320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
33.7722
Total magnetisation
17.7068
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

Ho3Te4 HoPu3Te4

Computed at

2023-06-29 19:40:15.023022

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: agm005702941).

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 agm005702941
data_agm005702941
_cell_length_a     8.72802
_cell_length_b     8.73261
_cell_length_c     8.73261
_cell_angle_alpha  90.12300
_cell_angle_beta   119.84935
_cell_angle_gamma  119.84936
_cell_volume       472.27471
_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 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50259 0.24891 0.24891 1.00000
  Te2 Te 0.00000 0.74761 0.25239 1.00000
  Te3 Te 0.99390 0.25024 0.25024 1.00000
  Te4 Te 0.50000 0.75178 0.24822 1.00000
  Te5 Te 0.50000 0.24822 0.75178 1.00000
  Te6 Te 0.00610 0.74976 0.74976 1.00000
  Te7 Te 1.00000 0.25239 0.74761 1.00000
  Te8 Te 0.49741 0.75109 0.75109 1.00000
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