Na3DyC2(O3F)2
Alexandria ALEXAlex-ID: agm010733765 · Space group: P2_1/c (#14)
Basic Information
Formula
Na3DyC2(O3F)2
Alex-ID
agm010733765
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
713.63
ų
Cell a
14.9735
Å
Cell b
7.1109
Å
Cell c
7.9052
Å
α angle
57.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3DyC2(O3F)2
Na
12.00 · 21.4%
Dy
4.00 · 7.1%
C
8.00 · 14.3%
O
24.00 · 42.9%
F
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0024
eV/atom
Formation energy
-2.6790
eV/atom
Corrected total energy
-388.4180
eV
Raw total energy
-371.5631
eV
Electronic Structure
Indirect band gap
4.8711
eV
Direct band gap
4.8818
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E6_4_spg14
Decomposition
NaDyCO3F2 Na4DyC3O9F NaF
Computed at
2024-09-13 11:12:49.206355
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: agm010733765).
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 agm010733765
data_agm010733765
_cell_length_a 14.97352
_cell_length_b 7.11088
_cell_length_c 7.90517
_cell_angle_alpha 57.97811
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 713.63310
_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 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.00000 0.50000 0.50000 1.00000
Na3 Na 0.00759 0.25414 0.26138 1.00000
Na4 Na 0.49241 0.25414 0.76138 1.00000
Na5 Na 0.99241 0.74586 0.73862 1.00000
Na6 Na 0.50759 0.74586 0.23862 1.00000
Na7 Na 0.50000 0.00000 0.50000 1.00000
Na8 Na 0.00000 0.00000 0.00000 1.00000
Na9 Na 0.18294 0.62896 0.12062 1.00000
Na10 Na 0.31706 0.62896 0.62062 1.00000
Na11 Na 0.81706 0.37104 0.87938 1.00000
Na12 Na 0.68294 0.37104 0.37938 1.00000
Dy1 Dy 0.21521 0.12462 0.62646 1.00000
Dy2 Dy 0.28479 0.12462 0.12646 1.00000
Dy3 Dy 0.78479 0.87538 0.37354 1.00000
Dy4 Dy 0.71521 0.87538 0.87354 1.00000
C1 C 0.86881 0.64487 0.11012 1.00000
C2 C 0.63119 0.64487 0.61012 1.00000
C3 C 0.13119 0.35513 0.88988 1.00000
C4 C 0.36881 0.35513 0.38988 1.00000
C5 C 0.13571 0.88951 0.36544 1.00000
C6 C 0.36429 0.88951 0.86544 1.00000
C7 C 0.86429 0.11049 0.63456 1.00000
C8 C 0.63571 0.11049 0.13456 1.00000
O1 O 0.05595 0.85767 0.42797 1.00000
O2 O 0.44405 0.85767 0.92797 1.00000
O3 O 0.94405 0.14233 0.57203 1.00000
O4 O 0.55595 0.14233 0.07203 1.00000
O5 O 0.29885 0.93685 0.94961 1.00000
O6 O 0.20115 0.93685 0.44961 1.00000
O7 O 0.70115 0.06315 0.05039 1.00000
O8 O 0.79885 0.06315 0.55039 1.00000
O9 O 0.15562 0.36049 0.04596 1.00000
O10 O 0.34438 0.36049 0.54596 1.00000
O11 O 0.84438 0.63951 0.95404 1.00000
O12 O 0.65562 0.63951 0.45404 1.00000
O13 O 0.19561 0.31485 0.79977 1.00000
O14 O 0.30439 0.31485 0.29977 1.00000
O15 O 0.80439 0.68515 0.20023 1.00000
O16 O 0.69561 0.68515 0.70023 1.00000
O17 O 0.95038 0.62118 0.16521 1.00000
O18 O 0.54962 0.62118 0.66521 1.00000
O19 O 0.04962 0.37882 0.83479 1.00000
O20 O 0.45038 0.37882 0.33479 1.00000
O21 O 0.15871 0.88728 0.20706 1.00000
O22 O 0.34129 0.88728 0.70706 1.00000
O23 O 0.84129 0.11272 0.79294 1.00000
O24 O 0.65871 0.11272 0.29294 1.00000
F1 F 0.11169 0.89597 0.82653 1.00000
F2 F 0.38831 0.89597 0.32653 1.00000
F3 F 0.88831 0.10403 0.17347 1.00000
F4 F 0.61169 0.10403 0.67347 1.00000
F5 F 0.11938 0.36326 0.41618 1.00000
F6 F 0.38062 0.36326 0.91618 1.00000
F7 F 0.88062 0.63674 0.58382 1.00000
F8 F 0.61938 0.63674 0.08382 1.00000
