Rb3Nd(PSe4)2

Alexandria ALEX

Alex-ID: agm011663286 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb3Nd(PSe4)2

Alex-ID

agm011663286

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,912.35

Å³

Cell a

18.3985

Cell b

10.0204

Cell c

10.4118

α angle

94.95

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3Nd(PSe4)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.9171

eV/atom

Corrected total energy

-237.0386

Raw total energy

-237.0386

Electronic Structure

Indirect band gap

1.8352

Direct band gap

1.8364

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_78_spg14

Decomposition

Rb3Nd(PSe4)2

Computed at

2024-11-01 09:39:36.641758

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: agm011663286).

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 agm011663286
data_agm011663286
_cell_length_a     18.39850
_cell_length_b     10.02040
_cell_length_c     10.41176
_cell_angle_alpha  94.95413
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1912.34564
_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
  Rb1 Rb 0.28412 0.12414 0.12044 1.00000
  Rb2 Rb 0.78412 0.87586 0.37956 1.00000
  Rb3 Rb 0.71588 0.87586 0.87956 1.00000
  Rb4 Rb 0.21588 0.12414 0.62044 1.00000
  Rb5 Rb 0.21093 0.59205 0.14821 1.00000
  Rb6 Rb 0.71093 0.40795 0.35179 1.00000
  Rb7 Rb 0.78907 0.40795 0.85179 1.00000
  Rb8 Rb 0.28907 0.59205 0.64821 1.00000
  Rb9 Rb 0.45433 0.73924 0.01446 1.00000
  Rb10 Rb 0.95433 0.26076 0.48554 1.00000
  Rb11 Rb 0.54567 0.26076 0.98554 1.00000
  Rb12 Rb 0.04567 0.73924 0.51446 1.00000
  Nd1 Nd 0.01222 0.24154 0.01107 1.00000
  Nd2 Nd 0.51222 0.75846 0.48893 1.00000
  Nd3 Nd 0.98778 0.75846 0.98893 1.00000
  Nd4 Nd 0.48778 0.24154 0.51107 1.00000
  P1 P 0.59456 0.99518 0.27287 1.00000
  P2 P 0.09456 0.00482 0.22713 1.00000
  P3 P 0.40544 0.00482 0.72713 1.00000
  P4 P 0.90544 0.99518 0.77287 1.00000
  P5 P 0.40249 0.47386 0.28297 1.00000
  P6 P 0.90249 0.52614 0.21703 1.00000
  P7 P 0.59751 0.52614 0.71703 1.00000
  P8 P 0.09751 0.47386 0.78297 1.00000
  Se1 Se 0.68324 0.09017 0.17112 1.00000
  Se2 Se 0.18324 0.90983 0.32888 1.00000
  Se3 Se 0.31676 0.90983 0.82888 1.00000
  Se4 Se 0.81676 0.09017 0.67112 1.00000
  Se5 Se 0.09487 0.22792 0.26284 1.00000
  Se6 Se 0.59487 0.77208 0.23716 1.00000
  Se7 Se 0.90513 0.77208 0.73716 1.00000
  Se8 Se 0.40513 0.22792 0.76284 1.00000
  Se9 Se 0.48543 0.08204 0.23729 1.00000
  Se10 Se 0.98543 0.91796 0.26271 1.00000
  Se11 Se 0.51457 0.91796 0.76271 1.00000
  Se12 Se 0.01457 0.08204 0.73729 1.00000
  Se13 Se 0.60591 0.01923 0.48959 1.00000
  Se14 Se 0.10591 0.98077 0.01041 1.00000
  Se15 Se 0.39409 0.98077 0.51041 1.00000
  Se16 Se 0.89409 0.01923 0.98959 1.00000
  Se17 Se 0.37784 0.42629 0.07791 1.00000
  Se18 Se 0.87784 0.57371 0.42209 1.00000
  Se19 Se 0.62216 0.57371 0.92209 1.00000
  Se20 Se 0.12216 0.42629 0.57791 1.00000
  Se21 Se 0.34557 0.32988 0.40124 1.00000
  Se22 Se 0.84557 0.67012 0.09876 1.00000
  Se23 Se 0.65443 0.67012 0.59876 1.00000
  Se24 Se 0.15443 0.32988 0.90124 1.00000
  Se25 Se 0.37041 0.68374 0.35348 1.00000
  Se26 Se 0.87041 0.31626 0.14652 1.00000
  Se27 Se 0.62959 0.31626 0.64652 1.00000
  Se28 Se 0.12959 0.68374 0.85348 1.00000
  Se29 Se 0.02255 0.53446 0.17418 1.00000
  Se30 Se 0.52255 0.46554 0.32582 1.00000
  Se31 Se 0.97745 0.46554 0.82582 1.00000
  Se32 Se 0.47745 0.53446 0.67418 1.00000

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