NpU(Te2Pd)3
Alexandria ALEXAlex-ID: agm071554574 · Space group: P4_332 (#212)
Basic Information
Formula
NpU(Te2Pd)3
Alex-ID
agm071554574
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,455.66
ų
Cell a
11.3332
Å
Cell b
11.3332
Å
Cell c
11.3332
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NpU(Te2Pd)3
Np
4.00 · 9.1%
U
4.00 · 9.1%
Te
24.00 · 54.5%
Pd
12.00 · 27.3%
Energy & Stability
Energy above hull
0.1120
eV/atom
Formation energy
-0.4170
eV/atom
Corrected total energy
-252.9799
eV
Raw total energy
-252.9799
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
69.6799
Total magnetisation
21.6529
μB
Additional Information
Prototype ID
ABC3D6_159_spg212
Decomposition
NpTe2 Te2Pd3 UTe2
Computed at
2024-09-10 11:21:54.543234
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: agm071554574).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071554574
data_agm071554574
_cell_length_a 11.33322
_cell_length_b 11.33322
_cell_length_c 11.33322
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1455.65830
_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
Np1 Np 0.62500 0.62500 0.62500 1.00000
Np2 Np 0.87500 0.37500 0.12500 1.00000
Np3 Np 0.37500 0.12500 0.87500 1.00000
Np4 Np 0.12500 0.87500 0.37500 1.00000
U1 U 0.12500 0.12500 0.12500 1.00000
U2 U 0.37500 0.87500 0.62500 1.00000
U3 U 0.87500 0.62500 0.37500 1.00000
U4 U 0.62500 0.37500 0.87500 1.00000
Te1 Te 0.90316 0.65407 0.10898 1.00000
Te2 Te 0.59684 0.34593 0.60898 1.00000
Te3 Te 0.09684 0.15407 0.39102 1.00000
Te4 Te 0.40316 0.84593 0.89102 1.00000
Te5 Te 0.10898 0.90316 0.65407 1.00000
Te6 Te 0.60898 0.59684 0.34593 1.00000
Te7 Te 0.39102 0.09684 0.15407 1.00000
Te8 Te 0.89102 0.40316 0.84593 1.00000
Te9 Te 0.65407 0.10898 0.90316 1.00000
Te10 Te 0.34593 0.60898 0.59684 1.00000
Te11 Te 0.15407 0.39102 0.09684 1.00000
Te12 Te 0.84593 0.89102 0.40316 1.00000
Te13 Te 0.90407 0.65316 0.64102 1.00000
Te14 Te 0.59593 0.34684 0.14102 1.00000
Te15 Te 0.40407 0.84684 0.35898 1.00000
Te16 Te 0.09593 0.15316 0.85898 1.00000
Te17 Te 0.15316 0.85898 0.09593 1.00000
Te18 Te 0.84684 0.35898 0.40407 1.00000
Te19 Te 0.34684 0.14102 0.59593 1.00000
Te20 Te 0.65316 0.64102 0.90407 1.00000
Te21 Te 0.35898 0.40407 0.84684 1.00000
Te22 Te 0.85898 0.09593 0.15316 1.00000
Te23 Te 0.64102 0.90407 0.65316 1.00000
Te24 Te 0.14102 0.59593 0.34684 1.00000
Pd1 Pd 0.12500 0.68549 0.56451 1.00000
Pd2 Pd 0.37500 0.31451 0.06451 1.00000
Pd3 Pd 0.87500 0.18549 0.93549 1.00000
Pd4 Pd 0.62500 0.81451 0.43549 1.00000
Pd5 Pd 0.56451 0.12500 0.68549 1.00000
Pd6 Pd 0.06451 0.37500 0.31451 1.00000
Pd7 Pd 0.93549 0.87500 0.18549 1.00000
Pd8 Pd 0.43549 0.62500 0.81451 1.00000
Pd9 Pd 0.68549 0.56451 0.12500 1.00000
Pd10 Pd 0.31451 0.06451 0.37500 1.00000
Pd11 Pd 0.18549 0.93549 0.87500 1.00000
Pd12 Pd 0.81451 0.43549 0.62500 1.00000
