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LiHfNp2S5

Alexandria ALEX

Alex-ID: agm005159062 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiHfNp2S5
Alex-ID
agm005159062
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
350.89
ų
Cell a
3.7783
Å
Cell b
8.2600
Å
Cell c
11.5493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfNp2S5
Li
2.00 · 11.1%
Hf
2.00 · 11.1%
Np
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-1.7719
eV/atom
Corrected total energy
-148.6668
eV
Raw total energy
-142.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
31.8054
Total magnetisation
16.8945
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Li2HfS3 Np2S3 HfS

Computed at

2023-01-09 16:28:44.868301

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: agm005159062).

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 agm005159062
data_agm005159062
_cell_length_a     3.77829
_cell_length_b     8.26001
_cell_length_c     11.54932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.22112
_cell_volume       350.88571
_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
  Li1 Li 0.54550 0.09100 0.95903 1.00000
  Li2 Li 0.45450 0.90900 0.45903 1.00000
  Hf1 Hf 0.79608 0.59216 0.51298 1.00000
  Hf2 Hf 0.20392 0.40784 0.01298 1.00000
  Np1 Np 0.87044 0.74088 0.80421 1.00000
  Np2 Np 0.10422 0.20843 0.68226 1.00000
  Np3 Np 0.12956 0.25912 0.30421 1.00000
  Np4 Np 0.89578 0.79157 0.18226 1.00000
  S1 S 0.36396 0.72792 0.99902 1.00000
  S2 S 0.69039 0.38079 0.85937 1.00000
  S3 S 0.49542 0.99085 0.77411 1.00000
  S4 S 0.28049 0.56098 0.66570 1.00000
  S5 S 0.94333 0.88665 0.56728 1.00000
  S6 S 0.63604 0.27208 0.49902 1.00000
  S7 S 0.30961 0.61921 0.35937 1.00000
  S8 S 0.50458 0.00915 0.27411 1.00000
  S9 S 0.71951 0.43902 0.16570 1.00000
  S10 S 0.05667 0.11335 0.06728 1.00000
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