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NdHo3(PuTe3)2

Alexandria ALEX

Alex-ID: agm004616637 · Space group: C2/m (#12)

Basic Information

Formula
NdHo3(PuTe3)2
Alex-ID
agm004616637
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.01
ų
Cell a
4.3699
Å
Cell b
8.8360
Å
Cell c
9.8473
Å
α angle
103.47
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo3(PuTe3)2
Nd
1.00 · 8.3%
Ho
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.2493
eV/atom
Corrected total energy
-81.0139
eV
Raw total energy
-81.0139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
23.0651
Total magnetisation
12.0602
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdHoTe2 HoPuTe2

Computed at

2022-06-30 12:59:26.158404

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: agm004616637).

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 agm004616637
data_agm004616637
_cell_length_a     4.36989
_cell_length_b     8.83596
_cell_length_c     9.84733
_cell_angle_alpha  103.47254
_cell_angle_beta   102.81959
_cell_angle_gamma  90.00000
_cell_volume       360.01057
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83503 0.16625 0.67006 1.00000
  Ho3 Ho 0.16497 0.83375 0.32994 1.00000
  Pu1 Pu 0.83394 0.66739 0.66789 1.00000
  Pu2 Pu 0.16606 0.33261 0.33211 1.00000
  Te1 Te 0.32982 0.91915 0.65964 1.00000
  Te2 Te 0.66543 0.58730 0.33087 1.00000
  Te3 Te 0.67018 0.08085 0.34036 1.00000
  Te4 Te 0.99883 0.25838 0.99767 1.00000
  Te5 Te 0.00117 0.74162 0.00233 1.00000
  Te6 Te 0.33457 0.41270 0.66913 1.00000
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