Pr3Nd9Ge8(S8Cl)4

Alexandria ALEX

Alex-ID: agm010673702 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pr3Nd9Ge8(S8Cl)4

Alex-ID

agm010673702

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,383.31

Å³

Cell a

8.9381

Cell b

13.7882

Cell c

13.7744

α angle

114.63

β angle

108.98

γ angle

97.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Nd9Ge8(S8Cl)4

3.00 · 5.4%

9.00 · 16.1%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0122

eV/atom

Formation energy

-1.7654

eV/atom

Corrected total energy

-330.2001

Raw total energy

-308.9693

Electronic Structure

Indirect band gap

2.2257

Direct band gap

2.2257

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

Nd3GeS6Cl Pr3GeS6Cl GeS2

Computed at

2025-03-27 17:00:44

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: agm010673702).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010673702
data_agm010673702
_cell_length_a     8.93814
_cell_length_b     13.78820
_cell_length_c     13.77435
_cell_angle_alpha  114.62963
_cell_angle_beta   108.98110
_cell_angle_gamma  97.93625
_cell_volume       1383.31394
_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
  Pr1 Pr 0.53640 0.94060 0.81026 1.00000
  Pr2 Pr 0.03781 0.44151 0.81091 1.00000
  Pr3 Pr 0.57022 0.18888 0.69269 1.00000
  Nd1 Nd 0.07160 0.68929 0.69437 1.00000
  Nd2 Nd 0.46612 0.05918 0.19014 1.00000
  Nd3 Nd 0.96555 0.55843 0.18922 1.00000
  Nd4 Nd 0.42840 0.81126 0.30654 1.00000
  Nd5 Nd 0.92841 0.31133 0.30621 1.00000
  Nd6 Nd 0.06130 0.06380 0.74143 1.00000
  Nd7 Nd 0.56279 0.56497 0.74231 1.00000
  Nd8 Nd 0.93879 0.93607 0.25892 1.00000
  Nd9 Nd 0.43758 0.43539 0.25751 1.00000
  Ge1 Ge 0.75171 0.08096 0.46808 1.00000
  Ge2 Ge 0.25083 0.58042 0.46738 1.00000
  Ge3 Ge 0.02584 0.70943 0.03588 1.00000
  Ge4 Ge 0.52468 0.20873 0.03552 1.00000
  Ge5 Ge 0.24717 0.91772 0.53101 1.00000
  Ge6 Ge 0.74902 0.41976 0.53181 1.00000
  Ge7 Ge 0.97465 0.29121 0.96485 1.00000
  Ge8 Ge 0.47554 0.79176 0.96551 1.00000
  S1 S 0.89267 0.19647 0.66074 1.00000
  S2 S 0.39011 0.69560 0.66039 1.00000
  S3 S 0.42574 0.14031 0.84064 1.00000
  S4 S 0.92763 0.64171 0.84118 1.00000
  S5 S 0.10710 0.80226 0.33834 1.00000
  S6 S 0.60832 0.30356 0.33920 1.00000
  S7 S 0.57373 0.85988 0.16016 1.00000
  S8 S 0.07275 0.35908 0.15942 1.00000
  S9 S 0.48048 0.06023 0.40907 1.00000
  S10 S 0.97965 0.55945 0.40793 1.00000
  S11 S 0.18757 0.61110 0.08319 1.00000
  S12 S 0.68692 0.11080 0.08315 1.00000
  S13 S 0.51836 0.93867 0.58903 1.00000
  S14 S 0.02021 0.44095 0.59018 1.00000
  S15 S 0.81397 0.39031 0.91839 1.00000
  S16 S 0.31339 0.88972 0.91813 1.00000
  S17 S 0.79291 0.91764 0.43542 1.00000
  S18 S 0.29343 0.41748 0.43457 1.00000
  S19 S 0.80953 0.68084 0.07718 1.00000
  S20 S 0.30913 0.18057 0.07769 1.00000
  S21 S 0.20367 0.08043 0.56287 1.00000
  S22 S 0.70681 0.58290 0.56501 1.00000
  S23 S 0.19182 0.31836 0.92407 1.00000
  S24 S 0.69214 0.81880 0.92408 1.00000
  S25 S 0.83209 0.12846 0.35394 1.00000
  S26 S 0.33157 0.62791 0.35332 1.00000
  S27 S 0.17935 0.88879 0.15489 1.00000
  S28 S 0.67804 0.38815 0.15365 1.00000
  S29 S 0.16691 0.87113 0.64580 1.00000
  S30 S 0.66941 0.37277 0.64663 1.00000
  S31 S 0.82170 0.11192 0.84573 1.00000
  S32 S 0.32303 0.61248 0.84658 1.00000
  Cl1 Cl 0.59106 0.62741 0.24783 1.00000
  Cl2 Cl 0.09122 0.12742 0.24812 1.00000
  Cl3 Cl 0.40566 0.37292 0.75063 1.00000
  Cl4 Cl 0.90749 0.87286 0.75230 1.00000

Get direct link