Cs3As5(PO4)6

Alexandria ALEX

Alex-ID: agm017158524 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs3As5(PO4)6

Alex-ID

agm017158524

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,326.24

Å³

Cell a

9.1479

Cell b

9.1479

Cell c

20.0798

α angle

85.66

β angle

85.66

γ angle

52.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3As5(PO4)6

6.00 · 7.9%

10.00 · 13.2%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0416

eV/atom

Formation energy

-2.2791

eV/atom

Corrected total energy

-527.7573

Raw total energy

-494.0474

Electronic Structure

Indirect band gap

4.0047

Direct band gap

4.0146

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6D24_8_spg15

Decomposition

CsPO3 AsPO4 As2O3

Computed at

2024-11-12 23:59:40.485812

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: agm017158524).

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 agm017158524
data_agm017158524
_cell_length_a     9.14793
_cell_length_b     9.14793
_cell_length_c     20.07984
_cell_angle_alpha  85.66165
_cell_angle_beta   85.66165
_cell_angle_gamma  52.37957
_cell_volume       1326.23967
_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 0.66833 0.33167 0.25000 1.00000
  Cs2 Cs 0.33167 0.66833 0.75000 1.00000
  Cs3 Cs 0.68915 0.49814 0.45131 1.00000
  Cs4 Cs 0.49814 0.68915 0.95131 1.00000
  Cs5 Cs 0.31085 0.50186 0.54869 1.00000
  Cs6 Cs 0.50186 0.31085 0.04869 1.00000
  As1 As 0.92124 0.85713 0.91979 1.00000
  As2 As 0.77807 0.79754 0.19087 1.00000
  As3 As 0.79754 0.77807 0.69087 1.00000
  As4 As 0.22193 0.20246 0.80913 1.00000
  As5 As 0.85713 0.92124 0.41979 1.00000
  As6 As 0.07876 0.14287 0.08021 1.00000
  As7 As 0.14287 0.07876 0.58021 1.00000
  As8 As 0.84137 0.15863 0.75000 1.00000
  As9 As 0.15863 0.84137 0.25000 1.00000
  As10 As 0.20246 0.22193 0.30913 1.00000
  P1 P 0.97080 0.15931 0.89874 1.00000
  P2 P 0.10234 0.37329 0.15882 1.00000
  P3 P 0.62671 0.89766 0.34118 1.00000
  P4 P 0.22840 0.53053 0.35950 1.00000
  P5 P 0.37329 0.10234 0.65882 1.00000
  P6 P 0.89766 0.62671 0.84118 1.00000
  P7 P 0.84069 0.02920 0.60126 1.00000
  P8 P 0.77160 0.46947 0.64050 1.00000
  P9 P 0.53053 0.22840 0.85950 1.00000
  P10 P 0.15931 0.97080 0.39874 1.00000
  P11 P 0.02920 0.84069 0.10126 1.00000
  P12 P 0.46947 0.77160 0.14050 1.00000
  O1 O 0.31645 0.91970 0.09056 1.00000
  O2 O 0.91970 0.31645 0.59056 1.00000
  O3 O 0.94661 0.05006 0.38767 1.00000
  O4 O 0.38184 0.76938 0.21182 1.00000
  O5 O 0.41612 0.41282 0.38757 1.00000
  O6 O 0.23062 0.61816 0.28818 1.00000
  O7 O 0.56838 0.86009 0.15276 1.00000
  O8 O 0.76683 0.14738 0.53862 1.00000
  O9 O 0.73625 0.12614 0.66817 1.00000
  O10 O 0.12614 0.73625 0.16817 1.00000
  O11 O 0.84878 0.61652 0.91345 1.00000
  O12 O 0.22632 0.05469 0.66493 1.00000
  O13 O 0.31459 0.24722 0.70942 1.00000
  O14 O 0.14561 0.15061 0.39956 1.00000
  O15 O 0.58388 0.58718 0.61243 1.00000
  O16 O 0.94994 0.05339 0.11233 1.00000
  O17 O 0.94531 0.77368 0.83507 1.00000
  O18 O 0.15122 0.38348 0.08655 1.00000
  O19 O 0.23317 0.85262 0.46138 1.00000
  O20 O 0.05469 0.22632 0.16493 1.00000
  O21 O 0.84939 0.85439 0.10044 1.00000
  O22 O 0.44985 0.09442 0.31561 1.00000
  O23 O 0.41282 0.41612 0.88757 1.00000
  O24 O 0.76938 0.38184 0.71182 1.00000
  O25 O 0.24722 0.31459 0.20942 1.00000
  O26 O 0.05006 0.94661 0.88767 1.00000
  O27 O 0.87386 0.26375 0.83183 1.00000
  O28 O 0.77368 0.94531 0.33507 1.00000
  O29 O 0.68541 0.75278 0.29058 1.00000
  O30 O 0.90558 0.55015 0.18439 1.00000
  O31 O 0.13991 0.43162 0.34724 1.00000
  O32 O 0.86009 0.56838 0.65276 1.00000
  O33 O 0.61652 0.84878 0.41345 1.00000
  O34 O 0.55015 0.90558 0.68439 1.00000
  O35 O 0.14738 0.76683 0.03862 1.00000
  O36 O 0.61816 0.23062 0.78818 1.00000
  O37 O 0.08030 0.68355 0.40944 1.00000
  O38 O 0.15061 0.14561 0.89956 1.00000
  O39 O 0.58718 0.58388 0.11243 1.00000
  O40 O 0.85262 0.23317 0.96138 1.00000
  O41 O 0.68355 0.08030 0.90944 1.00000
  O42 O 0.85439 0.84939 0.60044 1.00000
  O43 O 0.05339 0.94994 0.61233 1.00000
  O44 O 0.38348 0.15122 0.58655 1.00000
  O45 O 0.75278 0.68541 0.79058 1.00000
  O46 O 0.09442 0.44985 0.81561 1.00000
  O47 O 0.26375 0.87386 0.33183 1.00000
  O48 O 0.43162 0.13991 0.84724 1.00000

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