Na4ErC3O9F
Alexandria ALEXAlex-ID: agm010673142 · Space group: Cc (#9)
Basic Information
Formula
Na4ErC3O9F
Alex-ID
agm010673142
Elements
5
Sites
72
Space group
Cc (#9)
Crystal system
monoclinic
Volume
904.92
ų
Cell a
9.0238
Å
Cell b
9.0238
Å
Cell c
14.1529
Å
α angle
84.93
°
β angle
95.07
°
γ angle
53.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4ErC3O9F
Na
16.00 · 22.2%
Er
4.00 · 5.6%
C
12.00 · 16.7%
O
36.00 · 50.0%
F
4.00 · 5.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4583
eV/atom
Corrected total energy
-511.2160
eV
Raw total energy
-485.9335
eV
Electronic Structure
Indirect band gap
4.5144
eV
Direct band gap
4.5290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1105
μB
Additional Information
Prototype ID
ABC3D4E9_0_spg9
Decomposition
Na4ErC3O9F
Computed at
2024-12-21 04:02:52.799589
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: agm010673142).
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 agm010673142
data_agm010673142
_cell_length_a 9.02376
_cell_length_b 9.02376
_cell_length_c 14.15286
_cell_angle_alpha 84.93182
_cell_angle_beta 95.06818
_cell_angle_gamma 53.22140
_cell_volume 904.92391
_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 0.41390 0.58467 0.19476 1.00000
Na2 Na 0.41533 0.58610 0.69476 1.00000
Na3 Na 0.84907 0.51019 0.61116 1.00000
Na4 Na 0.48981 0.15093 0.11116 1.00000
Na5 Na 0.82579 0.52739 0.08910 1.00000
Na6 Na 0.47261 0.17421 0.58910 1.00000
Na7 Na 0.92362 0.85649 0.52776 1.00000
Na8 Na 0.14351 0.07638 0.02776 1.00000
Na9 Na 0.93925 0.86392 0.27459 1.00000
Na10 Na 0.13608 0.06075 0.77459 1.00000
Na11 Na 0.15752 0.06856 0.27513 1.00000
Na12 Na 0.93144 0.84248 0.77513 1.00000
Na13 Na 0.16299 0.07922 0.53269 1.00000
Na14 Na 0.92078 0.83701 0.03269 1.00000
Na15 Na 0.49915 0.17120 0.35024 1.00000
Na16 Na 0.82880 0.50085 0.85024 1.00000
Er1 Er 0.86881 0.54193 0.33851 1.00000
Er2 Er 0.45807 0.13119 0.83851 1.00000
Er3 Er 0.42456 0.61376 0.44890 1.00000
Er4 Er 0.38624 0.57544 0.94890 1.00000
C1 C 0.77632 0.24697 0.36932 1.00000
C2 C 0.75303 0.22368 0.86932 1.00000
C3 C 0.54595 0.83990 0.21529 1.00000
C4 C 0.16010 0.45405 0.71529 1.00000
C5 C 0.15686 0.48058 0.45734 1.00000
C6 C 0.51942 0.84314 0.95734 1.00000
C7 C 0.77925 0.22944 0.61400 1.00000
C8 C 0.77056 0.22075 0.11400 1.00000
C9 C 0.55577 0.84763 0.72552 1.00000
C10 C 0.15237 0.44423 0.22552 1.00000
C11 C 0.55301 0.83528 0.45825 1.00000
C12 C 0.16472 0.44699 0.95825 1.00000
O1 O 0.60186 0.39919 0.35705 1.00000
O2 O 0.60081 0.39814 0.85705 1.00000
O3 O 0.62377 0.40177 0.58176 1.00000
O4 O 0.59823 0.37623 0.08176 1.00000
O5 O 0.91053 0.26473 0.37145 1.00000
O6 O 0.73527 0.08947 0.87145 1.00000
O7 O 0.67247 0.65200 0.45243 1.00000
O8 O 0.34800 0.32753 0.95243 1.00000
O9 O 0.62381 0.66080 0.21521 1.00000
O10 O 0.33920 0.37619 0.71521 1.00000
O11 O 0.81335 0.08528 0.37811 1.00000
O12 O 0.91472 0.18665 0.87811 1.00000
O13 O 0.11844 0.37121 0.49046 1.00000
O14 O 0.62879 0.88156 0.99046 1.00000
O15 O 0.61028 0.92447 0.48723 1.00000
O16 O 0.07553 0.38972 0.98723 1.00000
O17 O 0.37731 0.90666 0.43492 1.00000
O18 O 0.09334 0.62269 0.93492 1.00000
O19 O 0.64385 0.87256 0.27155 1.00000
O20 O 0.12744 0.35615 0.77155 1.00000
O21 O 0.59850 0.69927 0.69622 1.00000
O22 O 0.30073 0.40150 0.19622 1.00000
O23 O 0.01660 0.64812 0.40906 1.00000
O24 O 0.35188 0.98340 0.90906 1.00000
O25 O 0.93663 0.20493 0.62906 1.00000
O26 O 0.79507 0.06337 0.12906 1.00000
O27 O 0.67307 0.84183 0.79133 1.00000
O28 O 0.15817 0.32693 0.29133 1.00000
O29 O 0.77179 0.09127 0.63061 1.00000
O30 O 0.90873 0.22821 0.13061 1.00000
O31 O 0.32620 0.42769 0.46638 1.00000
O32 O 0.57231 0.67380 0.96638 1.00000
O33 O 0.38567 0.97216 0.16508 1.00000
O34 O 0.02784 0.61433 0.66508 1.00000
O35 O 0.39351 0.01438 0.69596 1.00000
O36 O 0.98562 0.60649 0.19596 1.00000
F1 F 0.22977 0.77002 0.54498 1.00000
F2 F 0.22998 0.77023 0.04498 1.00000
F3 F 0.24291 0.76340 0.30845 1.00000
F4 F 0.23660 0.75709 0.80845 1.00000
