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PmNd5S6

Alexandria ALEX

Alex-ID: agm003676865 · Space group: C2/m (#12)

Basic Information

Formula
PmNd5S6
Alex-ID
agm003676865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.51
ų
Cell a
7.0302
Å
Cell b
7.0354
Å
Cell c
7.0495
Å
α angle
60.07
°
β angle
80.32
°
γ angle
70.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd5S6
Pm
1.00 · 8.3%
Nd
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.3601
eV/atom
Corrected total energy
-81.6979
eV
Raw total energy
-77.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.6224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PmNd4S5 NdS

Computed at

2022-04-10 03:50:57.478205

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: agm003676865).

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 agm003676865
data_agm003676865
_cell_length_a     7.03022
_cell_length_b     7.03536
_cell_length_c     7.04955
_cell_angle_alpha  60.06655
_cell_angle_beta   80.32448
_cell_angle_gamma  70.31710
_cell_volume       284.50558
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16741 0.66518 1.00000
  Nd2 Nd 0.00000 0.33313 0.33375 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66687 0.66625 1.00000
  Nd5 Nd 0.50000 0.83259 0.33482 1.00000
  S1 S 0.75125 0.08295 0.33147 1.00000
  S2 S 0.24875 0.58559 0.33147 1.00000
  S3 S 0.24927 0.24851 1.00000 1.00000
  S4 S 0.75073 0.75149 0.00000 1.00000
  S5 S 0.75125 0.41441 0.66853 1.00000
  S6 S 0.24875 0.91705 0.66853 1.00000
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