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PmNd3S4

Alexandria ALEX

Alex-ID: agm017176151 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PmNd3S4
Alex-ID
agm017176151
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
379.83
ų
Cell a
4.0264
Å
Cell b
4.0264
Å
Cell c
27.0543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3S4
Pm
2.00 · 12.5%
Nd
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.3413
eV/atom
Corrected total energy
-108.6151
eV
Raw total energy
-103.3074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

PmNd3S4

Computed at

2025-02-26 04:08:01

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: agm017176151).

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 agm017176151
data_agm017176151
_cell_length_a     4.02636
_cell_length_b     4.02636
_cell_length_c     27.05429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.83195
_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
  Pm1 Pm 0.66667 0.33333 0.75000 1.00000
  Pm2 Pm 0.33333 0.66667 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33333 0.66667 0.87555 1.00000
  Nd4 Nd 0.66667 0.33333 0.12445 1.00000
  Nd5 Nd 0.66667 0.33333 0.37555 1.00000
  Nd6 Nd 0.33333 0.66667 0.62445 1.00000
  S1 S 0.66667 0.33333 0.93730 1.00000
  S2 S 0.33333 0.66667 0.06270 1.00000
  S3 S 0.33333 0.66667 0.43730 1.00000
  S4 S 0.66667 0.33333 0.56270 1.00000
  S5 S 0.00000 0.00000 0.81296 1.00000
  S6 S 0.00000 0.00000 0.18704 1.00000
  S7 S 0.00000 0.00000 0.31296 1.00000
  S8 S 0.00000 0.00000 0.68704 1.00000
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