Na3YbC2(O3F)2
Alexandria ALEXAlex-ID: agm006222906 · Space group: Cc (#9)
Basic Information
Formula
Na3YbC2(O3F)2
Alex-ID
agm006222906
Elements
5
Sites
56
Space group
Cc (#9)
Crystal system
monoclinic
Volume
714.82
ų
Cell a
15.5798
Å
Cell b
15.5798
Å
Cell c
6.9868
Å
α angle
85.14
°
β angle
85.14
°
γ angle
153.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3YbC2(O3F)2
Na
12.00 · 21.4%
Yb
4.00 · 7.1%
C
8.00 · 14.3%
O
24.00 · 42.9%
F
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0085
eV/atom
Formation energy
-2.5205
eV/atom
Corrected total energy
-367.2349
eV
Raw total energy
-350.3799
eV
Electronic Structure
Indirect band gap
0.0194
eV
Direct band gap
0.0232
eV
DOS at Fermi level
44.7987
Total magnetisation
0.0107
μB
Additional Information
Prototype ID
AB2C2D3E6_5_spg9
Decomposition
Na3(CO3)2 YbF2
Computed at
2024-11-11 10:13:40
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: agm006222906).
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 agm006222906
data_agm006222906
_cell_length_a 15.57983
_cell_length_b 15.57983
_cell_length_c 6.98683
_cell_angle_alpha 85.14057
_cell_angle_beta 85.14057
_cell_angle_gamma 153.09224
_cell_volume 714.81909
_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 0.87147 0.63339 0.74403 1.00000
Na2 Na 0.63339 0.87147 0.24403 1.00000
Na3 Na 0.35904 0.12061 0.75278 1.00000
Na4 Na 0.12061 0.35904 0.25278 1.00000
Na5 Na 0.12034 0.86175 0.24801 1.00000
Na6 Na 0.86175 0.12034 0.74801 1.00000
Na7 Na 0.84308 0.40424 0.50769 1.00000
Na8 Na 0.40424 0.84308 0.00769 1.00000
Na9 Na 0.63008 0.36533 0.24988 1.00000
Na10 Na 0.36533 0.63008 0.74988 1.00000
Na11 Na 0.89951 0.84308 0.00697 1.00000
Na12 Na 0.84308 0.89951 0.50697 1.00000
Yb1 Yb 0.34930 0.90154 0.50597 1.00000
Yb2 Yb 0.90154 0.34930 0.00597 1.00000
Yb3 Yb 0.40291 0.34966 0.01171 1.00000
Yb4 Yb 0.34966 0.40291 0.51171 1.00000
C1 C 0.06144 0.17752 0.98841 1.00000
C2 C 0.17752 0.06144 0.48841 1.00000
C3 C 0.04648 0.65587 0.98468 1.00000
C4 C 0.65587 0.04648 0.48468 1.00000
C5 C 0.55903 0.17280 0.99411 1.00000
C6 C 0.17280 0.55903 0.49411 1.00000
C7 C 0.54524 0.65304 0.99224 1.00000
C8 C 0.65304 0.54524 0.49224 1.00000
O1 O 0.42047 0.02335 0.16982 1.00000
O2 O 0.02335 0.42047 0.66982 1.00000
O3 O 0.58180 0.27320 0.93161 1.00000
O4 O 0.27320 0.58180 0.43161 1.00000
O5 O 0.57612 0.76177 0.95364 1.00000
O6 O 0.76177 0.57612 0.45364 1.00000
O7 O 0.40018 0.49086 0.16216 1.00000
O8 O 0.49086 0.40018 0.66216 1.00000
O9 O 0.92004 0.01839 0.14880 1.00000
O10 O 0.01839 0.92004 0.64880 1.00000
O11 O 0.15754 0.70013 0.85936 1.00000
O12 O 0.70013 0.15754 0.35936 1.00000
O13 O 0.89667 0.48775 0.14165 1.00000
O14 O 0.48775 0.89667 0.64165 1.00000
O15 O 0.19151 0.24075 0.87062 1.00000
O16 O 0.24075 0.19151 0.37062 1.00000
O17 O 0.08367 0.27861 0.93692 1.00000
O18 O 0.27861 0.08367 0.43692 1.00000
O19 O 0.64564 0.68674 0.86978 1.00000
O20 O 0.68674 0.64564 0.36978 1.00000
O21 O 0.67170 0.21601 0.88443 1.00000
O22 O 0.21601 0.67170 0.38443 1.00000
O23 O 0.08307 0.76967 0.95121 1.00000
O24 O 0.76967 0.08307 0.45121 1.00000
F1 F 0.52624 0.16927 0.53594 1.00000
F2 F 0.16927 0.52624 0.03594 1.00000
F3 F 0.05649 0.70120 0.52438 1.00000
F4 F 0.70120 0.05649 0.02438 1.00000
F5 F 0.19457 0.05361 0.03343 1.00000
F6 F 0.05361 0.19457 0.53343 1.00000
F7 F 0.67381 0.52678 0.02224 1.00000
F8 F 0.52678 0.67381 0.52224 1.00000
