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HoPu2CuTe5

Alexandria ALEX

Alex-ID: agm005158137 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HoPu2CuTe5
Alex-ID
agm005158137
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
519.89
ų
Cell a
4.2655
Å
Cell b
9.6797
Å
Cell c
12.9088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu2CuTe5
Ho
2.00 · 11.1%
Pu
4.00 · 22.2%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.9180
eV/atom
Corrected total energy
-122.7460
eV
Raw total energy
-122.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
53.0269
Total magnetisation
-0.0328
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pu3Te4 PuTe2 Ho2Te3 Cu

Computed at

2023-01-20 13:58:22.793693

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: agm005158137).

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 agm005158137
data_agm005158137
_cell_length_a     4.26545
_cell_length_b     9.67975
_cell_length_c     12.90879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.72833
_cell_volume       519.88686
_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 0.80717 0.61434 0.51052 1.00000
  Ho2 Ho 0.19283 0.38566 0.01052 1.00000
  Pu1 Pu 0.87761 0.75521 0.80953 1.00000
  Pu2 Pu 0.11102 0.22203 0.68357 1.00000
  Pu3 Pu 0.12239 0.24479 0.30953 1.00000
  Pu4 Pu 0.88898 0.77797 0.18357 1.00000
  Cu1 Cu 0.57091 0.14182 0.95569 1.00000
  Cu2 Cu 0.42909 0.85818 0.45569 1.00000
  Te1 Te 0.35625 0.71249 0.00155 1.00000
  Te2 Te 0.68849 0.37698 0.84228 1.00000
  Te3 Te 0.50018 0.00036 0.78166 1.00000
  Te4 Te 0.28967 0.57935 0.67592 1.00000
  Te5 Te 0.96001 0.92003 0.56325 1.00000
  Te6 Te 0.64375 0.28751 0.50155 1.00000
  Te7 Te 0.31151 0.62302 0.34228 1.00000
  Te8 Te 0.49982 0.99964 0.28166 1.00000
  Te9 Te 0.71033 0.42065 0.17592 1.00000
  Te10 Te 0.03999 0.07997 0.06325 1.00000
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