Cs3Sm5(PSe4)6

Alexandria ALEX

Alex-ID: agm017185755 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Cs3Sm5(PSe4)6

Alex-ID

agm017185755

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

2,593.83

Å³

Cell a

11.0652

Cell b

11.0652

Cell c

22.2108

α angle

80.05

β angle

99.95

γ angle

101.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Sm5(PSe4)6

6.00 · 7.9%

10.00 · 13.2%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8996

eV/atom

Corrected total energy

-353.2078

Raw total energy

-353.2078

Electronic Structure

Indirect band gap

1.3732

Direct band gap

1.3732

DOS at Fermi level

-0.0033

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6D24_4_spg9

Decomposition

Cs3Sm5(PSe4)6

Computed at

2024-12-25 13:46:51

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: agm017185755).

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 agm017185755
data_agm017185755
_cell_length_a     11.06521
_cell_length_b     11.06521
_cell_length_c     22.21080
_cell_angle_alpha  80.05010
_cell_angle_beta   99.94990
_cell_angle_gamma  101.95648
_cell_volume       2593.83471
_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
  Cs1 Cs 0.43891 0.80265 0.21317 1.00000
  Cs2 Cs 0.81021 0.44363 0.28416 1.00000
  Cs3 Cs 0.55637 0.18979 0.78416 1.00000
  Cs4 Cs 0.19735 0.56109 0.71317 1.00000
  Cs5 Cs 0.48673 0.00268 0.46573 1.00000
  Cs6 Cs 0.99732 0.51327 0.96573 1.00000
  Sm1 Sm 0.05387 0.05710 0.24984 1.00000
  Sm2 Sm 0.94290 0.94613 0.74984 1.00000
  Sm3 Sm 0.48654 0.28926 0.07317 1.00000
  Sm4 Sm 0.28926 0.48671 0.42751 1.00000
  Sm5 Sm 0.51329 0.71074 0.92751 1.00000
  Sm6 Sm 0.71074 0.51346 0.57317 1.00000
  Sm7 Sm 0.82520 0.93410 0.06669 1.00000
  Sm8 Sm 0.93188 0.82784 0.43444 1.00000
  Sm9 Sm 0.17216 0.06812 0.93444 1.00000
  Sm10 Sm 0.06590 0.17480 0.56669 1.00000
  P1 P 0.61165 0.64617 0.40627 1.00000
  P2 P 0.64736 0.61257 0.09393 1.00000
  P3 P 0.38743 0.35264 0.59393 1.00000
  P4 P 0.35383 0.38835 0.90627 1.00000
  P5 P 0.75426 0.14992 0.16214 1.00000
  P6 P 0.14999 0.75574 0.33847 1.00000
  P7 P 0.24426 0.85001 0.83847 1.00000
  P8 P 0.85008 0.24574 0.66214 1.00000
  P9 P 0.17310 0.08472 0.10218 1.00000
  P10 P 0.08161 0.17524 0.39852 1.00000
  P11 P 0.82476 0.91839 0.89852 1.00000
  P12 P 0.91528 0.82690 0.60218 1.00000
  Se1 Se 0.78546 0.95497 0.19530 1.00000
  Se2 Se 0.95564 0.78916 0.30594 1.00000
  Se3 Se 0.21084 0.04436 0.80594 1.00000
  Se4 Se 0.04503 0.21454 0.69530 1.00000
  Se5 Se 0.55928 0.78060 0.05805 1.00000
  Se6 Se 0.78129 0.56114 0.44197 1.00000
  Se7 Se 0.43886 0.21871 0.94197 1.00000
  Se8 Se 0.21940 0.44072 0.55805 1.00000
  Se9 Se 0.48518 0.52096 0.34679 1.00000
  Se10 Se 0.52256 0.48541 0.15360 1.00000
  Se11 Se 0.51459 0.47744 0.65360 1.00000
  Se12 Se 0.47904 0.51482 0.84679 1.00000
  Se13 Se 0.52103 0.66565 0.48647 1.00000
  Se14 Se 0.66703 0.52158 0.01397 1.00000
  Se15 Se 0.47842 0.33297 0.51397 1.00000
  Se16 Se 0.33435 0.47897 0.98647 1.00000
  Se17 Se 0.59235 0.17888 0.19966 1.00000
  Se18 Se 0.17716 0.59303 0.30141 1.00000
  Se19 Se 0.40697 0.82284 0.80141 1.00000
  Se20 Se 0.82112 0.40765 0.69966 1.00000
  Se21 Se 0.69700 0.16290 0.05925 1.00000
  Se22 Se 0.16615 0.70259 0.44150 1.00000
  Se23 Se 0.29741 0.83385 0.94150 1.00000
  Se24 Se 0.83710 0.30300 0.55925 1.00000
  Se25 Se 0.26101 0.21979 0.16572 1.00000
  Se26 Se 0.21873 0.26185 0.33566 1.00000
  Se27 Se 0.73815 0.78127 0.83566 1.00000
  Se28 Se 0.78021 0.73899 0.66572 1.00000
  Se29 Se 0.67877 0.83556 0.36022 1.00000
  Se30 Se 0.83492 0.68232 0.14019 1.00000
  Se31 Se 0.31768 0.16508 0.64019 1.00000
  Se32 Se 0.16444 0.32123 0.86022 1.00000
  Se33 Se 0.27320 0.93754 0.31402 1.00000
  Se34 Se 0.93685 0.27272 0.18289 1.00000
  Se35 Se 0.72728 0.06315 0.68289 1.00000
  Se36 Se 0.06246 0.72680 0.81402 1.00000
  Se37 Se 0.32244 0.03009 0.06346 1.00000
  Se38 Se 0.02836 0.32518 0.43719 1.00000
  Se39 Se 0.67482 0.97164 0.93719 1.00000
  Se40 Se 0.96991 0.67756 0.56346 1.00000
  Se41 Se 0.90806 0.07266 0.35018 1.00000
  Se42 Se 0.06953 0.91122 0.15006 1.00000
  Se43 Se 0.08878 0.93047 0.65006 1.00000
  Se44 Se 0.92734 0.09194 0.85018 1.00000
  Se45 Se 0.15655 0.04013 0.47616 1.00000
  Se46 Se 0.03813 0.15989 0.02448 1.00000
  Se47 Se 0.84011 0.96187 0.52448 1.00000
  Se48 Se 0.95987 0.84345 0.97616 1.00000

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