Na3Ce3Al(AsO4)6

Alexandria ALEX

Alex-ID: agm010970337 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na3Ce3Al(AsO4)6

Alex-ID

agm010970337

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,217.08

Å³

Cell a

9.3055

Cell b

9.5935

Cell c

16.5387

α angle

71.75

β angle

73.68

γ angle

61.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Ce3Al(AsO4)6

6.00 · 8.1%

2.00 · 2.7%

12.00 · 16.2%

48.00 · 64.9%

Energy & Stability

Energy above hull

0.0184

eV/atom

Formation energy

-2.4480

eV/atom

Corrected total energy

-525.9456

Raw total energy

-492.2357

Electronic Structure

Indirect band gap

1.5144

Direct band gap

1.5144

DOS at Fermi level

-0.0008

Total magnetisation

-0.0014

μB

Additional Information

Prototype ID

AB3C3D6E24_4_spg1

Decomposition

Na3Al2(AsO4)3 NaCe2(AsO4)3

Computed at

2025-02-09 06:03:03.369438

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: agm010970337).

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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010970337
data_agm010970337
_cell_length_a     9.30553
_cell_length_b     9.59348
_cell_length_c     16.53868
_cell_angle_alpha  71.75246
_cell_angle_beta   73.68039
_cell_angle_gamma  61.51974
_cell_volume       1217.07806
_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
  Na1 Na 0.99795 0.99371 0.00297 1.00000
  Na2 Na 0.39730 0.54604 0.46144 1.00000
  Na3 Na 0.26769 0.25281 0.23267 1.00000
  Na4 Na 0.77794 0.69494 0.76731 1.00000
  Na5 Na 0.30943 0.97198 0.79758 1.00000
  Na6 Na 0.65635 0.26676 0.63209 1.00000
  Ce1 Ce 0.78611 0.36854 0.05355 1.00000
  Ce2 Ce 0.47002 0.88975 0.17192 1.00000
  Ce3 Ce 0.29252 0.84019 0.59157 1.00000
  Ce4 Ce 0.03140 0.60461 0.33111 1.00000
  Ce5 Ce 0.71649 0.12675 0.43449 1.00000
  Ce6 Ce 0.21490 0.64572 0.92104 1.00000
  Al1 Al 0.96821 0.37760 0.68694 1.00000
  Al2 Al 0.52877 0.13265 0.81926 1.00000
  As1 As 0.01793 0.01856 0.22329 1.00000
  As2 As 0.56042 0.87531 0.38124 1.00000
  As3 As 0.53325 0.21786 0.00224 1.00000
  As4 As 0.97606 0.25970 0.50985 1.00000
  As5 As 0.93234 0.61430 0.12845 1.00000
  As6 As 0.54272 0.51293 0.74186 1.00000
  As7 As 0.48205 0.47019 0.26446 1.00000
  As8 As 0.11172 0.35223 0.86122 1.00000
  As9 As 0.01042 0.70191 0.54135 1.00000
  As10 As 0.49684 0.79669 0.95406 1.00000
  As11 As 0.38418 0.16749 0.62791 1.00000
  As12 As 0.95660 0.01366 0.77420 1.00000
  O1 O 0.43677 0.67115 0.25110 1.00000
  O2 O 0.46472 0.85645 0.04746 1.00000
  O3 O 0.93787 0.11631 0.12923 1.00000
  O4 O 0.74307 0.76867 0.15197 1.00000
  O5 O 0.19451 0.04102 0.21342 1.00000
  O6 O 0.88453 0.09057 0.31161 1.00000
  O7 O 0.44972 0.77978 0.45750 1.00000
  O8 O 0.47502 0.96827 0.28821 1.00000
  O9 O 0.44860 0.13937 0.10218 1.00000
  O10 O 0.14196 0.07315 0.51572 1.00000
  O11 O 0.81001 0.24725 0.49113 1.00000
  O12 O 0.91156 0.47937 0.08990 1.00000
  O13 O 0.56147 0.02222 0.41911 1.00000
  O14 O 0.01509 0.16574 0.75982 1.00000
  O15 O 0.71678 0.20555 0.01349 1.00000
  O16 O 0.39887 0.42051 0.98115 1.00000
  O17 O 0.03283 0.38113 0.41965 1.00000
  O18 O 0.89955 0.32555 0.60460 1.00000
  O19 O 0.02167 0.51051 0.21977 1.00000
  O20 O 0.49869 0.59728 0.63772 1.00000
  O21 O 0.05218 0.69781 0.05027 1.00000
  O22 O 0.18901 0.31768 0.62791 1.00000
  O23 O 0.74033 0.46990 0.74750 1.00000
  O24 O 0.60171 0.40011 0.17374 1.00000
  O25 O 0.40775 0.65920 0.80150 1.00000
  O26 O 0.30480 0.44408 0.28357 1.00000
  O27 O 0.76194 0.73577 0.35999 1.00000
  O28 O 0.99087 0.28058 0.94679 1.00000
  O29 O 0.57183 0.37856 0.35610 1.00000
  O30 O 0.01968 0.44107 0.77125 1.00000
  O31 O 0.09246 0.63597 0.44491 1.00000
  O32 O 0.91304 0.60094 0.62214 1.00000
  O33 O 0.64344 0.59846 0.96367 1.00000
  O34 O 0.30721 0.81572 0.94447 1.00000
  O35 O 0.05962 0.81790 0.23937 1.00000
  O36 O 0.38879 0.98261 0.63251 1.00000
  O37 O 0.11797 0.51139 0.88586 1.00000
  O38 O 0.18160 0.69537 0.56669 1.00000
  O39 O 0.86392 0.89960 0.51799 1.00000
  O40 O 0.56512 0.90059 0.85746 1.00000
  O41 O 0.48946 0.12241 0.70991 1.00000
  O42 O 0.49986 0.23774 0.53840 1.00000
  O43 O 0.08596 0.89218 0.70103 1.00000
  O44 O 0.75935 0.06413 0.76330 1.00000
  O45 O 0.29762 0.18647 0.85540 1.00000
  O46 O 0.01282 0.89487 0.87345 1.00000
  O47 O 0.57114 0.11554 0.92662 1.00000
  O48 O 0.49406 0.35162 0.77383 1.00000

Get direct link