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HEAS Data Platform · Materials Science Database

Na4Dy3As3CO15F2

Alexandria ALEX

Alex-ID: agm010256802 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Na4Dy3As3CO15F2
Alex-ID
agm010256802
Elements
6
Sites
112
Space group
P-43m (#215)
Crystal system
cubic
Volume
1,564.98
ų
Cell a
11.6101
Å
Cell b
11.6101
Å
Cell c
11.6101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Dy3As3CO15F2
Na
16.00 · 14.3%
Dy
12.00 · 10.7%
As
12.00 · 10.7%
C
4.00 · 3.6%
O
60.00 · 53.6%
F
8.00 · 7.1%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.7013
eV/atom
Corrected total energy
-780.4404
eV
Raw total energy
-738.3030
eV

Electronic Structure

Indirect band gap
3.5906
eV
Direct band gap
3.5906
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3E4F15_0_spg215

Decomposition

Na3AsO4 Na4DyC3O9F DyAsO4 NaF

Computed at

2024-08-07 19:04:29.305100

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: agm010256802).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010256802
data_agm010256802
_cell_length_a     11.61011
_cell_length_b     11.61011
_cell_length_c     11.61011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1564.97911
_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 0.33969 0.33969 0.01006 1.00000
  Na2 Na 0.33969 0.66031 0.98994 1.00000
  Na3 Na 0.66031 0.66031 0.01006 1.00000
  Na4 Na 0.66031 0.33969 0.98994 1.00000
  Na5 Na 0.98994 0.66031 0.33969 1.00000
  Na6 Na 0.98994 0.33969 0.66031 1.00000
  Na7 Na 0.01006 0.33969 0.33969 1.00000
  Na8 Na 0.01006 0.66031 0.66031 1.00000
  Na9 Na 0.66031 0.98994 0.33969 1.00000
  Na10 Na 0.66031 0.01006 0.66031 1.00000
  Na11 Na 0.33969 0.01006 0.33969 1.00000
  Na12 Na 0.33969 0.98994 0.66031 1.00000
  Na13 Na 0.81612 0.81612 0.81612 1.00000
  Na14 Na 0.81612 0.18388 0.18388 1.00000
  Na15 Na 0.18388 0.18388 0.81612 1.00000
  Na16 Na 0.18388 0.81612 0.18388 1.00000
  Dy1 Dy 0.69145 0.00000 0.00000 1.00000
  Dy2 Dy 0.30855 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.69145 0.00000 1.00000
  Dy4 Dy 0.00000 0.30855 0.00000 1.00000
  Dy5 Dy 0.00000 0.00000 0.69145 1.00000
  Dy6 Dy 0.00000 0.00000 0.30855 1.00000
  Dy7 Dy 0.50000 0.50000 0.74239 1.00000
  Dy8 Dy 0.50000 0.50000 0.25761 1.00000
  Dy9 Dy 0.50000 0.74239 0.50000 1.00000
  Dy10 Dy 0.50000 0.25761 0.50000 1.00000
  Dy11 Dy 0.74239 0.50000 0.50000 1.00000
  Dy12 Dy 0.25761 0.50000 0.50000 1.00000
  As1 As 0.49115 0.18586 0.81414 1.00000
  As2 As 0.49115 0.81414 0.18586 1.00000
  As3 As 0.50885 0.81414 0.81414 1.00000
  As4 As 0.50885 0.18586 0.18586 1.00000
  As5 As 0.81414 0.50885 0.81414 1.00000
  As6 As 0.81414 0.49115 0.18586 1.00000
  As7 As 0.18586 0.49115 0.81414 1.00000
  As8 As 0.18586 0.50885 0.18586 1.00000
  As9 As 0.81414 0.18586 0.49115 1.00000
  As10 As 0.81414 0.81414 0.50885 1.00000
  As11 As 0.18586 0.81414 0.49115 1.00000
  As12 As 0.18586 0.18586 0.50885 1.00000
  C1 C 0.88660 0.11340 0.88660 1.00000
  C2 C 0.88660 0.88660 0.11340 1.00000
  C3 C 0.11340 0.88660 0.88660 1.00000
  C4 C 0.11340 0.11340 0.11340 1.00000
  O1 O 0.13508 0.36122 0.86492 1.00000
  O2 O 0.13508 0.63878 0.13508 1.00000
  O3 O 0.86492 0.63878 0.86492 1.00000
  O4 O 0.86492 0.36122 0.13508 1.00000
  O5 O 0.49999 0.67078 0.84815 1.00000
  O6 O 0.49999 0.32922 0.15185 1.00000
  O7 O 0.50001 0.32922 0.84815 1.00000
  O8 O 0.50001 0.67078 0.15185 1.00000
  O9 O 0.50001 0.15185 0.67078 1.00000
  O10 O 0.50001 0.84815 0.32922 1.00000
  O11 O 0.49999 0.84815 0.67078 1.00000
  O12 O 0.49999 0.15185 0.32922 1.00000
  O13 O 0.84815 0.49999 0.67078 1.00000
  O14 O 0.84815 0.50001 0.32922 1.00000
  O15 O 0.15185 0.50001 0.67078 1.00000
  O16 O 0.15185 0.49999 0.32922 1.00000
  O17 O 0.67078 0.49999 0.84815 1.00000
  O18 O 0.67078 0.50001 0.15185 1.00000
  O19 O 0.32922 0.50001 0.84815 1.00000
  O20 O 0.32922 0.49999 0.15185 1.00000
  O21 O 0.36122 0.13508 0.86492 1.00000
  O22 O 0.36122 0.86492 0.13508 1.00000
  O23 O 0.63878 0.86492 0.86492 1.00000
  O24 O 0.63878 0.13508 0.13508 1.00000
  O25 O 0.88237 0.39791 0.88237 1.00000
  O26 O 0.88237 0.60209 0.11763 1.00000
  O27 O 0.11763 0.60209 0.88237 1.00000
  O28 O 0.11763 0.39791 0.11763 1.00000
  O29 O 0.60209 0.11763 0.88237 1.00000
  O30 O 0.60209 0.88237 0.11763 1.00000
  O31 O 0.39791 0.88237 0.88237 1.00000
  O32 O 0.39791 0.11763 0.11763 1.00000
  O33 O 0.15185 0.67078 0.50001 1.00000
  O34 O 0.15185 0.32922 0.49999 1.00000
  O35 O 0.84815 0.32922 0.50001 1.00000
  O36 O 0.84815 0.67078 0.49999 1.00000
  O37 O 0.67078 0.15185 0.50001 1.00000
  O38 O 0.67078 0.84815 0.49999 1.00000
  O39 O 0.32922 0.84815 0.50001 1.00000
  O40 O 0.32922 0.15185 0.49999 1.00000
  O41 O 0.86492 0.13508 0.36122 1.00000
  O42 O 0.86492 0.86492 0.63878 1.00000
  O43 O 0.13508 0.86492 0.36122 1.00000
  O44 O 0.13508 0.13508 0.63878 1.00000
  O45 O 0.88237 0.11763 0.60209 1.00000
  O46 O 0.88237 0.88237 0.39791 1.00000
  O47 O 0.11763 0.88237 0.60209 1.00000
  O48 O 0.11763 0.11763 0.39791 1.00000
  O49 O 0.84170 0.84170 0.02161 1.00000
  O50 O 0.84170 0.15830 0.97839 1.00000
  O51 O 0.15830 0.15830 0.02161 1.00000
  O52 O 0.15830 0.84170 0.97839 1.00000
  O53 O 0.97839 0.84170 0.15830 1.00000
  O54 O 0.97839 0.15830 0.84170 1.00000
  O55 O 0.02161 0.15830 0.15830 1.00000
  O56 O 0.02161 0.84170 0.84170 1.00000
  O57 O 0.84170 0.02161 0.84170 1.00000
  O58 O 0.84170 0.97839 0.15830 1.00000
  O59 O 0.15830 0.97839 0.84170 1.00000
  O60 O 0.15830 0.02161 0.15830 1.00000
  F1 F 0.61376 0.61376 0.61376 1.00000
  F2 F 0.61376 0.38624 0.38624 1.00000
  F3 F 0.38624 0.38624 0.61376 1.00000
  F4 F 0.38624 0.61376 0.38624 1.00000
  F5 F 0.60979 0.60979 0.39021 1.00000
  F6 F 0.60979 0.39021 0.60979 1.00000
  F7 F 0.39021 0.39021 0.39021 1.00000
  F8 F 0.39021 0.60979 0.60979 1.00000
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