Cs3Cr2(PS4)3

Alexandria ALEX

Alex-ID: agm011238043 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs3Cr2(PS4)3

Alex-ID

agm011238043

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

2,602.47

Å³

Cell a

14.0045

Cell b

10.2734

Cell c

19.5891

α angle

67.43

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Cr2(PS4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.1484

eV/atom

Corrected total energy

-442.1703

Raw total energy

-410.3242

Electronic Structure

Indirect band gap

1.3477

Direct band gap

1.3529

DOS at Fermi level

-0.0055

Total magnetisation

23.9999

μB

Additional Information

Prototype ID

A2B3C3D12_10_spg14

Decomposition

Cs3Cr2(PS4)3

Computed at

2024-08-18 12:20:10.820590

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: agm011238043).

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 agm011238043
data_agm011238043
_cell_length_a     14.00454
_cell_length_b     10.27338
_cell_length_c     19.58910
_cell_angle_alpha  67.42819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2602.47138
_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 0.12645 0.19562 0.30566 1.00000
  Cs2 Cs 0.57745 0.70148 0.88472 1.00000
  Cs3 Cs 0.46230 0.26563 0.46898 1.00000
  Cs4 Cs 0.92255 0.70148 0.38472 1.00000
  Cs5 Cs 0.42255 0.29852 0.11528 1.00000
  Cs6 Cs 0.53770 0.73437 0.53102 1.00000
  Cs7 Cs 0.37355 0.19562 0.80566 1.00000
  Cs8 Cs 0.62645 0.80438 0.19434 1.00000
  Cs9 Cs 0.07745 0.29852 0.61528 1.00000
  Cs10 Cs 0.96230 0.73437 0.03102 1.00000
  Cs11 Cs 0.87355 0.80438 0.69434 1.00000
  Cs12 Cs 0.03770 0.26563 0.96898 1.00000
  Cr1 Cr 0.76579 0.25032 0.20135 1.00000
  Cr2 Cr 0.23421 0.74968 0.79865 1.00000
  Cr3 Cr 0.26579 0.74968 0.29865 1.00000
  Cr4 Cr 0.78398 0.24026 0.38798 1.00000
  Cr5 Cr 0.73421 0.25032 0.70135 1.00000
  Cr6 Cr 0.71602 0.24026 0.88798 1.00000
  Cr7 Cr 0.28398 0.75974 0.11202 1.00000
  Cr8 Cr 0.21602 0.75974 0.61202 1.00000
  P1 P 0.63620 0.48419 0.74464 1.00000
  P2 P 0.86380 0.48419 0.24464 1.00000
  P3 P 0.80921 0.99922 0.84438 1.00000
  P4 P 0.19079 0.00078 0.15562 1.00000
  P5 P 0.13620 0.51581 0.75536 1.00000
  P6 P 0.26790 0.73960 0.95764 1.00000
  P7 P 0.73210 0.26040 0.04236 1.00000
  P8 P 0.23210 0.73960 0.45764 1.00000
  P9 P 0.36380 0.51581 0.25536 1.00000
  P10 P 0.69079 0.99922 0.34438 1.00000
  P11 P 0.76790 0.26040 0.54236 1.00000
  P12 P 0.30921 0.00078 0.65562 1.00000
  S1 S 0.09087 0.60686 0.82684 1.00000
  S2 S 0.34781 0.92481 0.57665 1.00000
  S3 S 0.32474 0.86388 0.37793 1.00000
  S4 S 0.90913 0.39314 0.17316 1.00000
  S5 S 0.59087 0.39314 0.67316 1.00000
  S6 S 0.07538 0.61555 0.65202 1.00000
  S7 S 0.67460 0.38559 0.09219 1.00000
  S8 S 0.77699 0.39996 0.76745 1.00000
  S9 S 0.18145 0.20879 0.12360 1.00000
  S10 S 0.17526 0.86388 0.87793 1.00000
  S11 S 0.42462 0.61555 0.15202 1.00000
  S12 S 0.31855 0.20879 0.62360 1.00000
  S13 S 0.13681 0.85634 0.49117 1.00000
  S14 S 0.86319 0.14366 0.50883 1.00000
  S15 S 0.67526 0.13612 0.62207 1.00000
  S16 S 0.27699 0.60004 0.73255 1.00000
  S17 S 0.37409 0.89186 0.75572 1.00000
  S18 S 0.17460 0.61441 0.40781 1.00000
  S19 S 0.68145 0.79121 0.37640 1.00000
  S20 S 0.32540 0.61441 0.90781 1.00000
  S21 S 0.33071 0.91378 0.17900 1.00000
  S22 S 0.16929 0.91378 0.67900 1.00000
  S23 S 0.81855 0.79121 0.87640 1.00000
  S24 S 0.83071 0.08622 0.32100 1.00000
  S25 S 0.65219 0.07519 0.42335 1.00000
  S26 S 0.92462 0.38445 0.34798 1.00000
  S27 S 0.62591 0.10814 0.24428 1.00000
  S28 S 0.20654 0.61651 0.05661 1.00000
  S29 S 0.12591 0.89186 0.25572 1.00000
  S30 S 0.12842 0.30702 0.79374 1.00000
  S31 S 0.57538 0.38445 0.84798 1.00000
  S32 S 0.36319 0.85634 0.99117 1.00000
  S33 S 0.82540 0.38559 0.59219 1.00000
  S34 S 0.79346 0.38349 0.94339 1.00000
  S35 S 0.87158 0.69298 0.20626 1.00000
  S36 S 0.37158 0.30702 0.29374 1.00000
  S37 S 0.40913 0.60686 0.32684 1.00000
  S38 S 0.29346 0.61651 0.55661 1.00000
  S39 S 0.84781 0.07519 0.92335 1.00000
  S40 S 0.66929 0.08622 0.82100 1.00000
  S41 S 0.62842 0.69298 0.70626 1.00000
  S42 S 0.70654 0.38349 0.44339 1.00000
  S43 S 0.72301 0.39996 0.26745 1.00000
  S44 S 0.82474 0.13612 0.12207 1.00000
  S45 S 0.63681 0.14366 0.00883 1.00000
  S46 S 0.22301 0.60004 0.23255 1.00000
  S47 S 0.87409 0.10814 0.74428 1.00000
  S48 S 0.15219 0.92481 0.07665 1.00000

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