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HoPuTe2

Alexandria ALEX

Alex-ID: agm033869730 · Space group: C2/m (#12)

Basic Information

Formula
HoPuTe2
Alex-ID
agm033869730
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.05
ų
Cell a
9.7994
Å
Cell b
9.7994
Å
Cell c
8.7940
Å
α angle
77.11
°
β angle
77.11
°
γ angle
25.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuTe2
Ho
3.00 · 25.0%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.1961
eV/atom
Corrected total energy
-89.9348
eV
Raw total energy
-89.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.3767
Total magnetisation
-18.0024
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

HoPuTe2

Computed at

2024-08-24 23:45:35.352884

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: agm033869730).

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 agm033869730
data_agm033869730
_cell_length_a     9.79942
_cell_length_b     9.79942
_cell_length_c     8.79402
_cell_angle_alpha  77.11118
_cell_angle_beta   77.11118
_cell_angle_gamma  25.74245
_cell_volume       357.04920
_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 0.83187 0.83187 0.83378 1.00000
  Ho2 Ho 0.16813 0.16813 0.16622 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16516 0.16516 0.66812 1.00000
  Pu3 Pu 0.83484 0.83484 0.33188 1.00000
  Te1 Te 0.33401 0.33401 0.07768 1.00000
  Te2 Te 0.66741 0.66741 0.41291 1.00000
  Te3 Te 0.66599 0.66599 0.92232 1.00000
  Te4 Te 0.00286 0.00286 0.24424 1.00000
  Te5 Te 0.99714 0.99714 0.75576 1.00000
  Te6 Te 0.33259 0.33259 0.58709 1.00000
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