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NpU2PaS5

Alexandria ALEX

Alex-ID: agm005159955 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NpU2PaS5
Alex-ID
agm005159955
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
383.13
ų
Cell a
3.7201
Å
Cell b
8.2321
Å
Cell c
12.8428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU2PaS5
Np
2.00 · 11.1%
U
4.00 · 22.2%
Pa
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2955
eV/atom
Formation energy
-1.5669
eV/atom
Corrected total energy
-159.5107
eV
Raw total energy
-152.8761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
41.6505
Total magnetisation
-9.0288
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

U2S3 NpPaS2

Computed at

2023-01-19 13:53:23.479037

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: agm005159955).

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 agm005159955
data_agm005159955
_cell_length_a     3.72010
_cell_length_b     8.23210
_cell_length_c     12.84276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.05881
_cell_volume       383.12902
_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 0.79639 0.59277 0.50675 1.00000
  Np2 Np 0.20361 0.40723 0.00675 1.00000
  U1 U 0.85996 0.71992 0.80356 1.00000
  U2 U 0.11324 0.22649 0.69075 1.00000
  U3 U 0.14004 0.28008 0.30356 1.00000
  U4 U 0.88676 0.77351 0.19075 1.00000
  Pa1 Pa 0.53172 0.06344 0.95387 1.00000
  Pa2 Pa 0.46828 0.93656 0.45387 1.00000
  S1 S 0.36805 0.73611 0.99553 1.00000
  S2 S 0.68473 0.36945 0.84566 1.00000
  S3 S 0.49004 0.98009 0.76308 1.00000
  S4 S 0.28480 0.56961 0.66527 1.00000
  S5 S 0.95056 0.90111 0.59950 1.00000
  S6 S 0.63195 0.26389 0.49553 1.00000
  S7 S 0.31527 0.63055 0.34566 1.00000
  S8 S 0.50996 0.01991 0.26308 1.00000
  S9 S 0.71520 0.43039 0.16527 1.00000
  S10 S 0.04944 0.09889 0.09950 1.00000
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