Ca3Pr9Si8(Se8I)4

Alexandria ALEX

Alex-ID: agm010656405 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca3Pr9Si8(Se8I)4

Alex-ID

agm010656405

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,584.05

Å³

Cell a

9.3203

Cell b

13.9831

Cell c

14.1717

α angle

64.78

β angle

81.21

γ angle

71.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3Pr9Si8(Se8I)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

0.0493

eV/atom

Formation energy

-1.1712

eV/atom

Corrected total energy

-275.9313

Raw total energy

-275.9313

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

26.3203

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

Pr4(SiSe4)3 Pr10Se19 SiSe2 CaI2 CaSe

Computed at

2024-07-19 23:53:55.182879

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: agm010656405).

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 agm010656405
data_agm010656405
_cell_length_a     9.32028
_cell_length_b     13.98308
_cell_length_c     14.17171
_cell_angle_alpha  64.78426
_cell_angle_beta   81.20720
_cell_angle_gamma  71.47560
_cell_volume       1584.04615
_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
  Ca1 Ca 0.29165 0.13112 0.04890 1.00000
  Ca2 Ca 0.78486 0.65062 0.54890 1.00000
  Ca3 Ca 0.08309 0.47813 0.83821 1.00000
  Pr1 Pr 0.60616 0.99849 0.31504 1.00000
  Pr2 Pr 0.72610 0.85033 0.95469 1.00000
  Pr3 Pr 0.20883 0.37162 0.45079 1.00000
  Pr4 Pr 0.89515 0.50063 0.18405 1.00000
  Pr5 Pr 0.41582 0.01441 0.66429 1.00000
  Pr6 Pr 0.67119 0.33377 0.93947 1.00000
  Pr7 Pr 0.19315 0.81678 0.42629 1.00000
  Pr8 Pr 0.30723 0.68422 0.07286 1.00000
  Pr9 Pr 0.82807 0.16731 0.55863 1.00000
  Si1 Si 0.69412 0.61291 0.91317 1.00000
  Si2 Si 0.21881 0.11030 0.41300 1.00000
  Si3 Si 0.99868 0.66923 0.30662 1.00000
  Si4 Si 0.49562 0.19085 0.78349 1.00000
  Si5 Si 0.28010 0.39105 0.08769 1.00000
  Si6 Si 0.81163 0.88378 0.58319 1.00000
  Si7 Si 0.00461 0.30859 0.72129 1.00000
  Si8 Si 0.49274 0.83406 0.19268 1.00000
  Se1 Se 0.74692 0.54282 0.79000 1.00000
  Se2 Se 0.25805 0.03937 0.29061 1.00000
  Se3 Se 0.39809 0.31377 0.85654 1.00000
  Se4 Se 0.90352 0.81406 0.35467 1.00000
  Se5 Se 0.24329 0.46344 0.21024 1.00000
  Se6 Se 0.75371 0.95633 0.70796 1.00000
  Se7 Se 0.59548 0.68772 0.14443 1.00000
  Se8 Se 0.10142 0.18509 0.64518 1.00000
  Se9 Se 0.91167 0.64135 0.94031 1.00000
  Se10 Se 0.42591 0.15854 0.42757 1.00000
  Se11 Se 0.88507 0.52984 0.39095 1.00000
  Se12 Se 0.42304 0.03421 0.87193 1.00000
  Se13 Se 0.07327 0.34281 0.07623 1.00000
  Se14 Se 0.59041 0.85659 0.56013 1.00000
  Se15 Se 0.08167 0.46112 0.62758 1.00000
  Se16 Se 0.61281 0.97011 0.10648 1.00000
  Se17 Se 0.64416 0.47814 0.06714 1.00000
  Se18 Se 0.17081 0.97571 0.56678 1.00000
  Se19 Se 0.24784 0.61017 0.34843 1.00000
  Se20 Se 0.76038 0.15208 0.79755 1.00000
  Se21 Se 0.32733 0.52766 0.93583 1.00000
  Se22 Se 0.85355 0.02408 0.43123 1.00000
  Se23 Se 0.74125 0.34670 0.69769 1.00000
  Se24 Se 0.24607 0.89040 0.14963 1.00000
  Se25 Se 0.50147 0.77454 0.87388 1.00000
  Se26 Se 0.02256 0.26880 0.37497 1.00000
  Se27 Se 0.97191 0.72235 0.13210 1.00000
  Se28 Se 0.47970 0.24146 0.60891 1.00000
  Se29 Se 0.48166 0.23645 0.12733 1.00000
  Se30 Se 0.00866 0.72920 0.62712 1.00000
  Se31 Se 0.01650 0.24828 0.89544 1.00000
  Se32 Se 0.52782 0.77798 0.36558 1.00000
  I1 I 0.63508 0.37743 0.36298 1.00000
  I2 I 0.08251 0.88339 0.88457 1.00000
  I3 I 0.41450 0.61502 0.60780 1.00000
  I4 I 0.85429 0.12480 0.14097 1.00000

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