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Dy2PaNiS5

Alexandria ALEX

Alex-ID: agm005158699 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Dy2PaNiS5
Alex-ID
agm005158699
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
360.64
ų
Cell a
3.7311
Å
Cell b
8.4537
Å
Cell c
11.7228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PaNiS5
Dy
4.00 · 22.2%
Pa
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-2.0005
eV/atom
Corrected total energy
-126.2644
eV
Raw total energy
-119.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.5959
Total magnetisation
1.2454
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Pa6Ni3S14 Pa2S3 Dy2S3 PaNi5

Computed at

2023-01-19 13:53:41.582746

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: agm005158699).

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 agm005158699
data_agm005158699
_cell_length_a     3.73110
_cell_length_b     8.45371
_cell_length_c     11.72278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.74887
_cell_volume       360.63995
_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
  Dy1 Dy 0.89710 0.79419 0.85129 1.00000
  Dy2 Dy 0.11472 0.22945 0.69413 1.00000
  Dy3 Dy 0.10290 0.20581 0.35129 1.00000
  Dy4 Dy 0.88528 0.77055 0.19413 1.00000
  Pa1 Pa 0.82408 0.64816 0.52493 1.00000
  Pa2 Pa 0.17592 0.35184 0.02493 1.00000
  Ni1 Ni 0.55516 0.11032 0.91978 1.00000
  Ni2 Ni 0.44484 0.88968 0.41978 1.00000
  S1 S 0.34283 0.68567 0.01950 1.00000
  S2 S 0.68179 0.36357 0.85468 1.00000
  S3 S 0.49627 0.99254 0.74803 1.00000
  S4 S 0.30579 0.61159 0.69657 1.00000
  S5 S 0.98426 0.96852 0.51505 1.00000
  S6 S 0.65717 0.31433 0.51950 1.00000
  S7 S 0.31821 0.63643 0.35468 1.00000
  S8 S 0.50373 0.00746 0.24803 1.00000
  S9 S 0.69421 0.38841 0.19657 1.00000
  S10 S 0.01574 0.03148 0.01505 1.00000
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