Nd3Sm9Si8(S8Br)4

Alexandria ALEX

Alex-ID: agm010664462 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd3Sm9Si8(S8Br)4

Alex-ID

agm010664462

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,315.15

Å³

Cell a

8.6946

Cell b

13.9250

Cell c

13.4391

α angle

115.21

β angle

109.08

γ angle

98.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Sm9Si8(S8Br)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

0.0052

eV/atom

Formation energy

-1.8516

eV/atom

Corrected total energy

-342.6710

Raw total energy

-321.4402

Electronic Structure

Indirect band gap

2.6971

Direct band gap

2.7069

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

Nd3Si2S8Br Sm4(SiS4)3 SmBr3

Computed at

2024-12-12 05:44:38

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: agm010664462).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010664462
data_agm010664462
_cell_length_a     8.69464
_cell_length_b     13.92502
_cell_length_c     13.43907
_cell_angle_alpha  115.20594
_cell_angle_beta   109.07990
_cell_angle_gamma  98.03615
_cell_volume       1315.15346
_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
  Nd1 Nd 0.55004 0.94136 0.81148 1.00000
  Nd2 Nd 0.05137 0.44226 0.81218 1.00000
  Nd3 Nd 0.57514 0.18430 0.68810 1.00000
  Sm1 Sm 0.07890 0.68271 0.68849 1.00000
  Sm2 Sm 0.45305 0.05892 0.18927 1.00000
  Sm3 Sm 0.95248 0.55826 0.18861 1.00000
  Sm4 Sm 0.42073 0.81765 0.31141 1.00000
  Sm5 Sm 0.92237 0.31741 0.31122 1.00000
  Sm6 Sm 0.07222 0.07238 0.74963 1.00000
  Sm7 Sm 0.57679 0.57450 0.75178 1.00000
  Sm8 Sm 0.92531 0.92659 0.24920 1.00000
  Sm9 Sm 0.42576 0.42639 0.24860 1.00000
  Si1 Si 0.75778 0.08026 0.46563 1.00000
  Si2 Si 0.25830 0.57987 0.46511 1.00000
  Si3 Si 0.02654 0.70372 0.03428 1.00000
  Si4 Si 0.52502 0.20292 0.03443 1.00000
  Si5 Si 0.23911 0.91775 0.53265 1.00000
  Si6 Si 0.74317 0.42035 0.53370 1.00000
  Si7 Si 0.97446 0.29739 0.96696 1.00000
  Si8 Si 0.47453 0.79728 0.96708 1.00000
  S1 S 0.90019 0.19658 0.65585 1.00000
  S2 S 0.39898 0.69571 0.65579 1.00000
  S3 S 0.43826 0.14171 0.84413 1.00000
  S4 S 0.94244 0.64412 0.84448 1.00000
  S5 S 0.09791 0.80165 0.34233 1.00000
  S6 S 0.60099 0.30329 0.34373 1.00000
  S7 S 0.55885 0.85824 0.15696 1.00000
  S8 S 0.05932 0.35806 0.15678 1.00000
  S9 S 0.49152 0.06403 0.41421 1.00000
  S10 S 0.99229 0.56358 0.41435 1.00000
  S11 S 0.18589 0.61417 0.08644 1.00000
  S12 S 0.68477 0.11342 0.08631 1.00000
  S13 S 0.50517 0.93489 0.58237 1.00000
  S14 S 0.00916 0.43677 0.58362 1.00000
  S15 S 0.81667 0.38844 0.91697 1.00000
  S16 S 0.31457 0.88644 0.91514 1.00000
  S17 S 0.79103 0.92433 0.43790 1.00000
  S18 S 0.29346 0.42441 0.43706 1.00000
  S19 S 0.80154 0.66915 0.05982 1.00000
  S20 S 0.30165 0.16988 0.06212 1.00000
  S21 S 0.20211 0.07281 0.55981 1.00000
  S22 S 0.70839 0.57601 0.56219 1.00000
  S23 S 0.19975 0.32928 0.94097 1.00000
  S24 S 0.70022 0.83005 0.94167 1.00000
  S25 S 0.83195 0.12454 0.35160 1.00000
  S26 S 0.33242 0.62458 0.35129 1.00000
  S27 S 0.16889 0.87711 0.14903 1.00000
  S28 S 0.66878 0.37609 0.14805 1.00000
  S29 S 0.16531 0.87422 0.64728 1.00000
  S30 S 0.66950 0.37690 0.64844 1.00000
  S31 S 0.83151 0.12423 0.85183 1.00000
  S32 S 0.33319 0.62384 0.85185 1.00000
  Br1 Br 0.62590 0.62426 0.24905 1.00000
  Br2 Br 0.12530 0.12505 0.25034 1.00000
  Br3 Br 0.37558 0.37459 0.74985 1.00000
  Br4 Br 0.87344 0.87532 0.75061 1.00000

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