Cs2NaAl(PO4)2

Alexandria ALEX

Alex-ID: agm005285206 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs2NaAl(PO4)2

Alex-ID

agm005285206

Elements

Sites

112

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

2,008.63

Å³

Cell a

9.3504

Cell b

11.1898

Cell c

19.1978

α angle

89.74

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2NaAl(PO4)2

16.00 · 14.3%

8.00 · 7.1%

16.00 · 14.3%

64.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.8413

eV/atom

Corrected total energy

-776.3311

Raw total energy

-731.3845

Electronic Structure

Indirect band gap

4.4896

Direct band gap

4.4896

DOS at Fermi level

0.0000

Total magnetisation

0.2848

μB

Additional Information

Prototype ID

ABC2D2E8_32_spg14

Decomposition

Cs2NaAl(PO4)2

Computed at

2023-05-04 11:55:35.237077

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: agm005285206).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005285206
data_agm005285206
_cell_length_a     9.35037
_cell_length_b     11.18985
_cell_length_c     19.19777
_cell_angle_alpha  89.73911
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2008.62631
_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 0.50002 0.91523 0.61923 1.00000
  Cs2 Cs 0.50574 0.40870 0.10093 1.00000
  Cs3 Cs 0.95635 0.81483 0.64528 1.00000
  Cs4 Cs 0.54365 0.81483 0.14528 1.00000
  Cs5 Cs 0.45635 0.18517 0.85472 1.00000
  Cs6 Cs 0.04365 0.18517 0.35472 1.00000
  Cs7 Cs 0.49426 0.59130 0.89907 1.00000
  Cs8 Cs 0.53632 0.68889 0.36689 1.00000
  Cs9 Cs 0.00574 0.59130 0.39907 1.00000
  Cs10 Cs 0.49998 0.08477 0.38077 1.00000
  Cs11 Cs 0.00002 0.08477 0.88077 1.00000
  Cs12 Cs 0.99426 0.40870 0.60093 1.00000
  Cs13 Cs 0.46368 0.31111 0.63311 1.00000
  Cs14 Cs 0.99998 0.91523 0.11923 1.00000
  Cs15 Cs 0.96368 0.68889 0.86689 1.00000
  Cs16 Cs 0.03632 0.31111 0.13311 1.00000
  Na1 Na 0.14575 0.08695 0.70776 1.00000
  Na2 Na 0.33084 0.39451 0.46036 1.00000
  Na3 Na 0.66916 0.60549 0.53964 1.00000
  Na4 Na 0.16916 0.39451 0.96036 1.00000
  Na5 Na 0.64575 0.91305 0.79224 1.00000
  Na6 Na 0.85425 0.91305 0.29224 1.00000
  Na7 Na 0.83084 0.60549 0.03964 1.00000
  Na8 Na 0.35425 0.08695 0.20776 1.00000
  Al1 Al 0.32668 0.61396 0.71019 1.00000
  Al2 Al 0.65952 0.11758 0.04157 1.00000
  Al3 Al 0.15952 0.88242 0.45843 1.00000
  Al4 Al 0.67332 0.38604 0.28981 1.00000
  Al5 Al 0.34048 0.88242 0.95843 1.00000
  Al6 Al 0.82668 0.38604 0.78981 1.00000
  Al7 Al 0.84048 0.11758 0.54157 1.00000
  Al8 Al 0.17332 0.61396 0.21019 1.00000
  P1 P 0.72897 0.14959 0.20133 1.00000
  P2 P 0.18681 0.12053 0.53945 1.00000
  P3 P 0.68681 0.87947 0.96055 1.00000
  P4 P 0.32572 0.39481 0.28188 1.00000
  P5 P 0.71058 0.33561 0.45253 1.00000
  P6 P 0.67428 0.60519 0.71812 1.00000
  P7 P 0.81319 0.87947 0.46055 1.00000
  P8 P 0.21058 0.66439 0.04747 1.00000
  P9 P 0.77103 0.14959 0.70133 1.00000
  P10 P 0.22897 0.85041 0.29867 1.00000
  P11 P 0.31319 0.12053 0.03945 1.00000
  P12 P 0.28942 0.66439 0.54747 1.00000
  P13 P 0.82572 0.60519 0.21812 1.00000
  P14 P 0.17428 0.39481 0.78188 1.00000
  P15 P 0.78942 0.33561 0.95253 1.00000
  P16 P 0.27103 0.85041 0.79867 1.00000
  O1 O 0.72741 0.90194 0.39421 1.00000
  O2 O 0.00887 0.42470 0.78771 1.00000
  O3 O 0.22398 0.67759 0.12982 1.00000
  O4 O 0.27083 0.02235 0.98311 1.00000
  O5 O 0.27259 0.09806 0.60579 1.00000
  O6 O 0.02363 0.09789 0.55749 1.00000
  O7 O 0.29546 0.24328 0.00665 1.00000
  O8 O 0.21614 0.71420 0.27700 1.00000
  O9 O 0.20454 0.24328 0.50665 1.00000
  O10 O 0.27602 0.67759 0.62982 1.00000
  O11 O 0.49113 0.42470 0.28771 1.00000
  O12 O 0.52363 0.90211 0.94251 1.00000
  O13 O 0.24839 0.42697 0.85000 1.00000
  O14 O 0.75391 0.15931 0.61895 1.00000
  O15 O 0.18967 0.77095 0.52144 1.00000
  O16 O 0.74609 0.15931 0.11895 1.00000
  O17 O 0.72398 0.32241 0.37018 1.00000
  O18 O 0.36731 0.90237 0.26925 1.00000
  O19 O 0.80334 0.73434 0.24076 1.00000
  O20 O 0.63269 0.09763 0.73075 1.00000
  O21 O 0.59571 0.07952 0.22078 1.00000
  O22 O 0.71614 0.28580 0.22300 1.00000
  O23 O 0.05627 0.68535 0.02501 1.00000
  O24 O 0.19666 0.26566 0.75924 1.00000
  O25 O 0.24609 0.84069 0.38105 1.00000
  O26 O 0.97637 0.90211 0.44251 1.00000
  O27 O 0.27190 0.48047 0.22079 1.00000
  O28 O 0.27449 0.54581 0.02415 1.00000
  O29 O 0.47637 0.09789 0.05749 1.00000
  O30 O 0.40429 0.92048 0.77922 1.00000
  O31 O 0.77190 0.51953 0.27921 1.00000
  O32 O 0.94373 0.31465 0.97499 1.00000
  O33 O 0.86731 0.09763 0.23075 1.00000
  O34 O 0.68967 0.22905 0.97856 1.00000
  O35 O 0.77083 0.97765 0.51689 1.00000
  O36 O 0.69666 0.73434 0.74076 1.00000
  O37 O 0.09571 0.92048 0.27922 1.00000
  O38 O 0.55627 0.31465 0.47499 1.00000
  O39 O 0.31033 0.77095 0.02144 1.00000
  O40 O 0.99113 0.57530 0.21229 1.00000
  O41 O 0.72551 0.45419 0.97585 1.00000
  O42 O 0.22741 0.09806 0.10579 1.00000
  O43 O 0.28386 0.71420 0.77700 1.00000
  O44 O 0.78386 0.28580 0.72300 1.00000
  O45 O 0.72810 0.51953 0.77921 1.00000
  O46 O 0.72917 0.97765 0.01689 1.00000
  O47 O 0.25161 0.42697 0.35000 1.00000
  O48 O 0.22551 0.54581 0.52415 1.00000
  O49 O 0.81033 0.22905 0.47856 1.00000
  O50 O 0.75161 0.57303 0.15000 1.00000
  O51 O 0.22810 0.48047 0.72079 1.00000
  O52 O 0.30334 0.26566 0.25924 1.00000
  O53 O 0.79546 0.75672 0.49335 1.00000
  O54 O 0.25391 0.84069 0.88105 1.00000
  O55 O 0.77449 0.45419 0.47585 1.00000
  O56 O 0.90429 0.07952 0.72078 1.00000
  O57 O 0.77259 0.90194 0.89421 1.00000
  O58 O 0.77602 0.32241 0.87018 1.00000
  O59 O 0.50887 0.57530 0.71229 1.00000
  O60 O 0.74839 0.57303 0.65000 1.00000
  O61 O 0.44373 0.68535 0.52501 1.00000
  O62 O 0.70454 0.75672 0.99335 1.00000
  O63 O 0.13269 0.90237 0.76925 1.00000
  O64 O 0.22917 0.02235 0.48311 1.00000

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