Na5ErH6WO10
Alexandria ALEXAlex-ID: agm006223003 · Space group: C2/c (#15)
Basic Information
Formula
Na5ErH6WO10
Alex-ID
agm006223003
Elements
5
Sites
92
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,118.53
ų
Cell a
11.0608
Å
Cell b
11.0608
Å
Cell c
11.4791
Å
α angle
66.11
°
β angle
66.11
°
γ angle
95.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5ErH6WO10
Na
20.00 · 21.7%
Er
4.00 · 4.3%
H
24.00 · 26.1%
W
4.00 · 4.3%
O
40.00 · 43.5%
Energy & Stability
Energy above hull
0.0087
eV/atom
Formation energy
-2.0314
eV/atom
Corrected total energy
-559.4166
eV
Raw total energy
-513.9210
eV
Electronic Structure
Indirect band gap
4.0389
eV
Direct band gap
4.0527
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC5D6E10_0_spg15
Decomposition
ErHO2 NaH9O5 NaH3O2 Na4WO5
Computed at
2024-11-06 22:39:15
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: agm006223003).
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 agm006223003
data_agm006223003
_cell_length_a 11.06076
_cell_length_b 11.06076
_cell_length_c 11.47906
_cell_angle_alpha 66.11157
_cell_angle_beta 66.11157
_cell_angle_gamma 95.16677
_cell_volume 1118.53311
_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 0.68978 0.80766 0.49481 1.00000
Na2 Na 0.19234 0.31022 0.00519 1.00000
Na3 Na 0.31022 0.19234 0.50519 1.00000
Na4 Na 0.80766 0.68978 0.99481 1.00000
Na5 Na 0.90472 0.59951 0.48652 1.00000
Na6 Na 0.40049 0.09528 0.01348 1.00000
Na7 Na 0.09528 0.40049 0.51348 1.00000
Na8 Na 0.59951 0.90472 0.98652 1.00000
Na9 Na 0.66960 0.58473 0.37893 1.00000
Na10 Na 0.41527 0.33040 0.12107 1.00000
Na11 Na 0.33040 0.41527 0.62107 1.00000
Na12 Na 0.58473 0.66960 0.87893 1.00000
Na13 Na 0.07001 0.18718 0.37425 1.00000
Na14 Na 0.81282 0.92999 0.12575 1.00000
Na15 Na 0.92999 0.81282 0.62575 1.00000
Na16 Na 0.18718 0.07001 0.87425 1.00000
Na17 Na 0.74624 0.25376 0.75000 1.00000
Na18 Na 0.25376 0.74624 0.25000 1.00000
Na19 Na 0.81876 0.18124 0.25000 1.00000
Na20 Na 0.18124 0.81876 0.75000 1.00000
Er1 Er 0.54173 0.45827 0.75000 1.00000
Er2 Er 0.45827 0.54173 0.25000 1.00000
Er3 Er 0.95628 0.04372 0.75000 1.00000
Er4 Er 0.04372 0.95628 0.25000 1.00000
H1 H 0.77640 0.56884 0.72806 1.00000
H2 H 0.43116 0.22360 0.77194 1.00000
H3 H 0.22360 0.43116 0.27194 1.00000
H4 H 0.56884 0.77640 0.22806 1.00000
H5 H 0.44138 0.66486 0.57892 1.00000
H6 H 0.33514 0.55862 0.92108 1.00000
H7 H 0.55862 0.33514 0.42108 1.00000
H8 H 0.66486 0.44138 0.07892 1.00000
H9 H 0.68778 0.35716 0.54182 1.00000
H10 H 0.64284 0.31222 0.95818 1.00000
H11 H 0.31222 0.64284 0.45818 1.00000
H12 H 0.35716 0.68778 0.04182 1.00000
H13 H 0.10065 0.26419 0.75271 1.00000
H14 H 0.73581 0.89935 0.74729 1.00000
H15 H 0.89935 0.73581 0.24729 1.00000
H16 H 0.26419 0.10065 0.25271 1.00000
H17 H 0.85410 0.20690 0.54255 1.00000
H18 H 0.79310 0.14590 0.95745 1.00000
H19 H 0.14590 0.79310 0.45745 1.00000
H20 H 0.20690 0.85410 0.04255 1.00000
H21 H 0.18494 0.00687 0.50157 1.00000
H22 H 0.99313 0.81506 0.99843 1.00000
H23 H 0.81506 0.99313 0.49843 1.00000
H24 H 0.00687 0.18494 0.00157 1.00000
W1 W 0.04163 0.54282 0.16047 1.00000
W2 W 0.45718 0.95837 0.33953 1.00000
W3 W 0.95837 0.45718 0.83953 1.00000
W4 W 0.54282 0.04163 0.66047 1.00000
O1 O 0.72613 0.62672 0.68879 1.00000
O2 O 0.37328 0.27387 0.81121 1.00000
O3 O 0.27387 0.37328 0.31121 1.00000
O4 O 0.62672 0.72613 0.18879 1.00000
O5 O 0.50572 0.60981 0.57898 1.00000
O6 O 0.39019 0.49428 0.92102 1.00000
O7 O 0.49428 0.39019 0.42102 1.00000
O8 O 0.60981 0.50572 0.07898 1.00000
O9 O 0.69829 0.42409 0.57491 1.00000
O10 O 0.57591 0.30171 0.92509 1.00000
O11 O 0.30171 0.57591 0.42509 1.00000
O12 O 0.42409 0.69829 0.07491 1.00000
O13 O 0.13133 0.21799 0.69373 1.00000
O14 O 0.78201 0.86867 0.80627 1.00000
O15 O 0.86867 0.78201 0.30627 1.00000
O16 O 0.21799 0.13133 0.19373 1.00000
O17 O 0.91824 0.20221 0.58132 1.00000
O18 O 0.79779 0.08176 0.91868 1.00000
O19 O 0.08176 0.79779 0.41868 1.00000
O20 O 0.20221 0.91824 0.08132 1.00000
O21 O 0.10691 0.00270 0.58459 1.00000
O22 O 0.99730 0.89309 0.91541 1.00000
O23 O 0.89309 0.99730 0.41541 1.00000
O24 O 0.00270 0.10691 0.08459 1.00000
O25 O 0.01822 0.36774 0.18338 1.00000
O26 O 0.63226 0.98178 0.31662 1.00000
O27 O 0.98178 0.63226 0.81662 1.00000
O28 O 0.36774 0.01822 0.68338 1.00000
O29 O 0.07360 0.54763 0.30275 1.00000
O30 O 0.45237 0.92640 0.19725 1.00000
O31 O 0.92640 0.45237 0.69725 1.00000
O32 O 0.54763 0.07360 0.80275 1.00000
O33 O 0.89107 0.60236 0.17014 1.00000
O34 O 0.39764 0.10893 0.32986 1.00000
O35 O 0.10893 0.39764 0.82986 1.00000
O36 O 0.60236 0.89107 0.67014 1.00000
O37 O 0.19150 0.66434 0.98541 1.00000
O38 O 0.33566 0.80850 0.51459 1.00000
O39 O 0.80850 0.33566 0.01459 1.00000
O40 O 0.66434 0.19150 0.48541 1.00000
