Cs2Zn(PO3)4

Alexandria ALEX

Alex-ID: agm020169962 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs2Zn(PO3)4

Alex-ID

agm020169962

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,222.53

Å³

Cell a

13.3473

Cell b

8.0515

Cell c

12.7010

α angle

63.60

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Zn(PO3)4

8.00 · 10.5%

4.00 · 5.3%

16.00 · 21.1%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0159

eV/atom

Formation energy

-2.5917

eV/atom

Corrected total energy

-533.4822

Raw total energy

-499.7723

Electronic Structure

Indirect band gap

4.7378

Direct band gap

4.7512

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D12_70_spg14

Decomposition

Cs2Zn(PO3)4

Computed at

2024-11-08 08:53:21.776879

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: agm020169962).

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 agm020169962
data_agm020169962
_cell_length_a     13.34734
_cell_length_b     8.05146
_cell_length_c     12.70099
_cell_angle_alpha  63.59568
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1222.52804
_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 0.87880 0.07307 0.84333 1.00000
  Cs2 Cs 0.87913 0.44222 0.13773 1.00000
  Cs3 Cs 0.12087 0.55778 0.86227 1.00000
  Cs4 Cs 0.62087 0.44222 0.63773 1.00000
  Cs5 Cs 0.37880 0.92693 0.65667 1.00000
  Cs6 Cs 0.37913 0.55778 0.36227 1.00000
  Cs7 Cs 0.12120 0.92693 0.15667 1.00000
  Cs8 Cs 0.62120 0.07307 0.34333 1.00000
  Zn1 Zn 0.36079 0.74946 0.01086 1.00000
  Zn2 Zn 0.13921 0.74946 0.51086 1.00000
  Zn3 Zn 0.86079 0.25054 0.48914 1.00000
  Zn4 Zn 0.63921 0.25054 0.98914 1.00000
  P1 P 0.18028 0.06912 0.82978 1.00000
  P2 P 0.59217 0.57920 0.08702 1.00000
  P3 P 0.42296 0.05158 0.11862 1.00000
  P4 P 0.68956 0.59600 0.30272 1.00000
  P5 P 0.92296 0.94842 0.38138 1.00000
  P6 P 0.09217 0.42080 0.41298 1.00000
  P7 P 0.31044 0.40400 0.69728 1.00000
  P8 P 0.57704 0.94842 0.88138 1.00000
  P9 P 0.07704 0.05158 0.61862 1.00000
  P10 P 0.81044 0.59600 0.80272 1.00000
  P11 P 0.40783 0.42080 0.91298 1.00000
  P12 P 0.68028 0.93088 0.67022 1.00000
  P13 P 0.81972 0.93088 0.17022 1.00000
  P14 P 0.90783 0.57920 0.58702 1.00000
  P15 P 0.18956 0.40400 0.19728 1.00000
  P16 P 0.31972 0.06912 0.32978 1.00000
  O1 O 0.26364 0.88955 0.39593 1.00000
  O2 O 0.51595 0.41049 0.88412 1.00000
  O3 O 0.74659 0.78995 0.27273 1.00000
  O4 O 0.09523 0.03260 0.74961 1.00000
  O5 O 0.83607 0.63269 0.66937 1.00000
  O6 O 0.40477 0.03260 0.24961 1.00000
  O7 O 0.01595 0.58951 0.61588 1.00000
  O8 O 0.76364 0.11045 0.10407 1.00000
  O9 O 0.59523 0.96740 0.75039 1.00000
  O10 O 0.63335 0.40278 0.09025 1.00000
  O11 O 0.36665 0.59722 0.90975 1.00000
  O12 O 0.90477 0.96740 0.25039 1.00000
  O13 O 0.64323 0.08961 0.89458 1.00000
  O14 O 0.37783 0.25617 0.03918 1.00000
  O15 O 0.03452 0.95041 0.39512 1.00000
  O16 O 0.46548 0.95041 0.89512 1.00000
  O17 O 0.48405 0.58951 0.11588 1.00000
  O18 O 0.23865 0.56515 0.64717 1.00000
  O19 O 0.16393 0.36731 0.33063 1.00000
  O20 O 0.75341 0.78995 0.77273 1.00000
  O21 O 0.09814 0.40649 0.12921 1.00000
  O22 O 0.76135 0.43485 0.35283 1.00000
  O23 O 0.37327 0.15733 0.39505 1.00000
  O24 O 0.14323 0.91039 0.60542 1.00000
  O25 O 0.40186 0.40649 0.62921 1.00000
  O26 O 0.24659 0.21005 0.22727 1.00000
  O27 O 0.23636 0.88955 0.89593 1.00000
  O28 O 0.59814 0.59351 0.37079 1.00000
  O29 O 0.90186 0.59351 0.87079 1.00000
  O30 O 0.35677 0.91039 0.10542 1.00000
  O31 O 0.86665 0.40278 0.59025 1.00000
  O32 O 0.62673 0.84267 0.60495 1.00000
  O33 O 0.85677 0.08961 0.39458 1.00000
  O34 O 0.73865 0.43485 0.85283 1.00000
  O35 O 0.26135 0.56515 0.14717 1.00000
  O36 O 0.53452 0.04959 0.10488 1.00000
  O37 O 0.98405 0.41049 0.38412 1.00000
  O38 O 0.25341 0.21005 0.72727 1.00000
  O39 O 0.13335 0.59722 0.40975 1.00000
  O40 O 0.66393 0.63269 0.16937 1.00000
  O41 O 0.33607 0.36731 0.83063 1.00000
  O42 O 0.87327 0.84267 0.10495 1.00000
  O43 O 0.73636 0.11045 0.60407 1.00000
  O44 O 0.96548 0.04959 0.60488 1.00000
  O45 O 0.12673 0.15733 0.89505 1.00000
  O46 O 0.87783 0.74383 0.46082 1.00000
  O47 O 0.62217 0.74383 0.96082 1.00000
  O48 O 0.12217 0.25617 0.53918 1.00000

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