Pr9Nd3Si8(Se8Br)4

Alexandria ALEX

Alex-ID: agm010659434 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pr9Nd3Si8(Se8Br)4

Alex-ID

agm010659434

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,548.49

Å³

Cell a

9.5166

Cell b

13.5941

Cell c

14.0057

α angle

63.16

β angle

82.79

γ angle

73.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr9Nd3Si8(Se8Br)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0125

eV/atom

Formation energy

-1.2793

eV/atom

Corrected total energy

-290.7879

Raw total energy

-290.7879

Electronic Structure

Indirect band gap

1.9357

Direct band gap

1.9357

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

Nd4(SiSe4)3 NdBr3 Pr4(SiSe4)3

Computed at

2025-02-13 00:47:25

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: agm010659434).

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 agm010659434
data_agm010659434
_cell_length_a     9.51660
_cell_length_b     13.59413
_cell_length_c     14.00574
_cell_angle_alpha  63.15513
_cell_angle_beta   82.78546
_cell_angle_gamma  73.30483
_cell_volume       1548.48861
_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 0.60253 0.99702 0.32204 1.00000
  Pr2 Pr 0.70587 0.86796 0.95062 1.00000
  Pr3 Pr 0.20598 0.36812 0.45058 1.00000
  Pr4 Pr 0.89714 0.50256 0.17841 1.00000
  Pr5 Pr 0.39777 0.00261 0.67832 1.00000
  Pr6 Pr 0.69328 0.30633 0.94060 1.00000
  Pr7 Pr 0.19429 0.80591 0.44111 1.00000
  Pr8 Pr 0.30620 0.69394 0.05902 1.00000
  Pr9 Pr 0.80629 0.19404 0.55915 1.00000
  Nd1 Nd 0.29567 0.13220 0.04937 1.00000
  Nd2 Nd 0.79631 0.63203 0.54984 1.00000
  Nd3 Nd 0.10145 0.49605 0.82269 1.00000
  Si1 Si 0.71440 0.60720 0.91446 1.00000
  Si2 Si 0.21454 0.10709 0.41425 1.00000
  Si3 Si 0.00710 0.68071 0.29393 1.00000
  Si4 Si 0.50632 0.18112 0.79380 1.00000
  Si5 Si 0.28518 0.39298 0.08459 1.00000
  Si6 Si 0.78674 0.89208 0.58578 1.00000
  Si7 Si 0.99260 0.31948 0.70651 1.00000
  Si8 Si 0.49258 0.81956 0.20638 1.00000
  Se1 Se 0.75856 0.53445 0.79192 1.00000
  Se2 Se 0.25717 0.03478 0.29144 1.00000
  Se3 Se 0.40595 0.31779 0.85350 1.00000
  Se4 Se 0.90741 0.81698 0.35417 1.00000
  Se5 Se 0.24202 0.46559 0.20723 1.00000
  Se6 Se 0.74264 0.96556 0.70780 1.00000
  Se7 Se 0.59229 0.68254 0.14690 1.00000
  Se8 Se 0.09244 0.18263 0.64687 1.00000
  Se9 Se 0.91722 0.65564 0.93392 1.00000
  Se10 Se 0.41699 0.15602 0.43385 1.00000
  Se11 Se 0.89541 0.53446 0.38143 1.00000
  Se12 Se 0.39504 0.03463 0.88115 1.00000
  Se13 Se 0.08346 0.34302 0.06542 1.00000
  Se14 Se 0.58480 0.84247 0.56644 1.00000
  Se15 Se 0.10410 0.46612 0.62008 1.00000
  Se16 Se 0.60382 0.96626 0.11905 1.00000
  Se17 Se 0.67176 0.46079 0.06873 1.00000
  Se18 Se 0.17334 0.96028 0.56879 1.00000
  Se19 Se 0.24796 0.61430 0.34577 1.00000
  Se20 Se 0.74708 0.11480 0.84598 1.00000
  Se21 Se 0.32565 0.53978 0.92988 1.00000
  Se22 Se 0.82799 0.03904 0.43140 1.00000
  Se23 Se 0.75223 0.38722 0.65323 1.00000
  Se24 Se 0.25221 0.88710 0.15313 1.00000
  Se25 Se 0.51802 0.76433 0.87129 1.00000
  Se26 Se 0.01822 0.26427 0.37145 1.00000
  Se27 Se 0.97598 0.74132 0.11465 1.00000
  Se28 Se 0.47608 0.24140 0.61445 1.00000
  Se29 Se 0.48132 0.23566 0.12812 1.00000
  Se30 Se 0.98286 0.73464 0.62930 1.00000
  Se31 Se 0.02408 0.25873 0.88586 1.00000
  Se32 Se 0.52451 0.75865 0.38572 1.00000
  Br1 Br 0.65567 0.38204 0.36270 1.00000
  Br2 Br 0.15555 0.88220 0.86278 1.00000
  Br3 Br 0.34463 0.61750 0.63690 1.00000
  Br4 Br 0.84335 0.11799 0.13726 1.00000

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