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MgNpPb2S5

Alexandria ALEX

Alex-ID: agm005159577 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MgNpPb2S5
Alex-ID
agm005159577
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
453.00
ų
Cell a
4.0703
Å
Cell b
8.7476
Å
Cell c
13.0819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNpPb2S5
Mg
2.00 · 11.1%
Np
2.00 · 11.1%
Pb
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.3015
eV/atom
Corrected total energy
-108.6052
eV
Raw total energy
-101.9706
eV

Electronic Structure

Indirect band gap
0.0582
eV
Direct band gap
0.0630
eV
DOS at Fermi level
16.9726
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

NpS2 MgS PbS

Computed at

2023-01-16 07:59:49.257497

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: agm005159577).

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 agm005159577
data_agm005159577
_cell_length_a     4.07027
_cell_length_b     8.74756
_cell_length_c     13.08193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45325
_cell_volume       453.00097
_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
  Mg1 Mg 0.54084 0.08168 0.95844 1.00000
  Mg2 Mg 0.45916 0.91832 0.45844 1.00000
  Np1 Np 0.78115 0.56230 0.51994 1.00000
  Np2 Np 0.21885 0.43770 0.01994 1.00000
  Pb1 Pb 0.88266 0.76532 0.78591 1.00000
  Pb2 Pb 0.10094 0.20188 0.66057 1.00000
  Pb3 Pb 0.11734 0.23468 0.28591 1.00000
  Pb4 Pb 0.89906 0.79812 0.16057 1.00000
  S1 S 0.37731 0.75461 0.00706 1.00000
  S2 S 0.69255 0.38510 0.89338 1.00000
  S3 S 0.49746 0.99492 0.78120 1.00000
  S4 S 0.27277 0.54553 0.65660 1.00000
  S5 S 0.93800 0.87600 0.56086 1.00000
  S6 S 0.62269 0.24539 0.50706 1.00000
  S7 S 0.30745 0.61490 0.39338 1.00000
  S8 S 0.50254 0.00508 0.28120 1.00000
  S9 S 0.72723 0.45447 0.15660 1.00000
  S10 S 0.06200 0.12400 0.06086 1.00000
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