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Ho2PuTe3

Alexandria ALEX

Alex-ID: agm005652149 · Space group: Immm (#71)

Basic Information

Formula
Ho2PuTe3
Alex-ID
agm005652149
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.41
ų
Cell a
4.3488
Å
Cell b
6.1754
Å
Cell c
7.5770
Å
α angle
114.05
°
β angle
106.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PuTe3
Ho
2.00 · 33.3%
Pu
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.2195
eV/atom
Corrected total energy
-40.2309
eV
Raw total energy
-40.2309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.3639
Total magnetisation
6.0997
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ho5Te6 HoPuTe2 Pu

Computed at

2023-08-25 06:15:34.791776

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: agm005652149).

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 agm005652149
data_agm005652149
_cell_length_a     4.34878
_cell_length_b     6.17539
_cell_length_c     7.57699
_cell_angle_alpha  114.04848
_cell_angle_beta   106.67681
_cell_angle_gamma  90.00000
_cell_volume       176.40748
_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 0.83433 0.83433 0.16866 1.00000
  Ho2 Ho 0.16567 0.16567 0.83134 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.82984 0.32984 0.15967 1.00000
  Te2 Te 0.17016 0.67016 0.84033 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
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