Navigation

HEAS Data Platform · Materials Science Database

Nd3Ho(PuTe2)4

Alexandria ALEX

Alex-ID: agm048336865 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Ho(PuTe2)4
Alex-ID
agm048336865
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
496.93
ų
Cell a
8.9239
Å
Cell b
8.9239
Å
Cell c
8.9239
Å
α angle
59.51
°
β angle
59.51
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho(PuTe2)4
Nd
3.00 · 18.8%
Ho
1.00 · 6.3%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.2526
eV/atom
Corrected total energy
-121.3983
eV
Raw total energy
-121.3983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
43.7470
Total magnetisation
-23.9626
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdPuTe2 HoPuTe2

Computed at

2025-03-09 09:05:29

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: agm048336865).

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 agm048336865
data_agm048336865
_cell_length_a     8.92391
_cell_length_b     8.92391
_cell_length_c     8.92391
_cell_angle_alpha  59.51072
_cell_angle_beta   59.51072
_cell_angle_gamma  59.51072
_cell_volume       496.92516
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74754 0.25640 0.74754 1.00000
  Te2 Te 0.74754 0.74754 0.25640 1.00000
  Te3 Te 0.74793 0.74793 0.74793 1.00000
  Te4 Te 0.25640 0.74754 0.74754 1.00000
  Te5 Te 0.74360 0.25246 0.25246 1.00000
  Te6 Te 0.25207 0.25207 0.25207 1.00000
  Te7 Te 0.25246 0.25246 0.74360 1.00000
  Te8 Te 0.25246 0.74360 0.25246 1.00000
Get direct link