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HEAS Data Platform · Materials Science Database

Er10W2O21

Alexandria ALEX

Alex-ID: agm006227945 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
Er10W2O21
Alex-ID
agm006227945
Elements
3
Sites
132
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,773.48
ų
Cell a
10.5167
Å
Cell b
10.6017
Å
Cell c
15.9063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er10W2O21
Er
40.00 · 30.3%
W
8.00 · 6.1%
O
84.00 · 63.6%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-3.6632
eV/atom
Corrected total energy
-1,186.1777
eV
Raw total energy
-1,092.3773
eV

Electronic Structure

Indirect band gap
3.0349
eV
Direct band gap
3.0349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B10C21_0_spg60

Decomposition

Er6WO12 Er2WO6

Computed at

2024-10-27 18:34:21

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: agm006227945).

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 agm006227945
data_agm006227945
_cell_length_a     10.51669
_cell_length_b     10.60174
_cell_length_c     15.90632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1773.47815
_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
  Er1 Er 0.74812 0.62578 0.27192 1.00000
  Er2 Er 0.48605 0.85783 0.24307 1.00000
  Er3 Er 0.48605 0.64217 0.75693 1.00000
  Er4 Er 0.47878 0.39046 0.91051 1.00000
  Er5 Er 0.25015 0.34221 0.09936 1.00000
  Er6 Er 0.24985 0.84221 0.40064 1.00000
  Er7 Er 0.74985 0.65779 0.90064 1.00000
  Er8 Er 0.47878 0.10954 0.08949 1.00000
  Er9 Er 0.48902 0.36497 0.58044 1.00000
  Er10 Er 0.52122 0.60954 0.08949 1.00000
  Er11 Er 0.01098 0.86497 0.91956 1.00000
  Er12 Er 0.52122 0.89046 0.91051 1.00000
  Er13 Er 0.25188 0.12578 0.27192 1.00000
  Er14 Er 0.25188 0.37422 0.72808 1.00000
  Er15 Er 0.01098 0.63503 0.08044 1.00000
  Er16 Er 0.51395 0.35783 0.24307 1.00000
  Er17 Er 0.97878 0.10954 0.41051 1.00000
  Er18 Er 0.74985 0.84221 0.09936 1.00000
  Er19 Er 0.25015 0.15779 0.90064 1.00000
  Er20 Er 0.51098 0.86497 0.58044 1.00000
  Er21 Er 0.98605 0.85783 0.25693 1.00000
  Er22 Er 0.75015 0.15779 0.59936 1.00000
  Er23 Er 0.02122 0.89046 0.58949 1.00000
  Er24 Er 0.51098 0.63503 0.41956 1.00000
  Er25 Er 0.75188 0.37422 0.77192 1.00000
  Er26 Er 0.97878 0.39046 0.58949 1.00000
  Er27 Er 0.74812 0.87422 0.72808 1.00000
  Er28 Er 0.98902 0.13503 0.08044 1.00000
  Er29 Er 0.02122 0.60954 0.41051 1.00000
  Er30 Er 0.75015 0.34221 0.40064 1.00000
  Er31 Er 0.24985 0.65779 0.59936 1.00000
  Er32 Er 0.51395 0.14217 0.75693 1.00000
  Er33 Er 0.98605 0.64217 0.74307 1.00000
  Er34 Er 0.01395 0.35783 0.25693 1.00000
  Er35 Er 0.98902 0.36497 0.91956 1.00000
  Er36 Er 0.24812 0.87422 0.77192 1.00000
  Er37 Er 0.75188 0.12578 0.22808 1.00000
  Er38 Er 0.48902 0.13503 0.41956 1.00000
  Er39 Er 0.24812 0.62578 0.22808 1.00000
  Er40 Er 0.01395 0.14217 0.74307 1.00000
  W1 W 0.24833 0.12344 0.58593 1.00000
  W2 W 0.75167 0.87656 0.41407 1.00000
  W3 W 0.74833 0.37656 0.08593 1.00000
  W4 W 0.24833 0.37656 0.41407 1.00000
  W5 W 0.25167 0.62344 0.91407 1.00000
  W6 W 0.74833 0.12344 0.91407 1.00000
  W7 W 0.75167 0.62344 0.58593 1.00000
  W8 W 0.25167 0.87656 0.08593 1.00000
  O1 O 0.61334 0.25000 0.50000 1.00000
  O2 O 0.18605 0.01664 0.67176 1.00000
  O3 O 0.89278 0.48963 0.32895 1.00000
  O4 O 0.12865 0.78507 0.15775 1.00000
  O5 O 0.39278 0.48963 0.17105 1.00000
  O6 O 0.12178 0.72852 0.32115 1.00000
  O7 O 0.62178 0.77148 0.82115 1.00000
  O8 O 0.37095 0.74912 0.13341 1.00000
  O9 O 0.87718 0.55513 0.51209 1.00000
  O10 O 0.10722 0.51037 0.67105 1.00000
  O11 O 0.87095 0.74912 0.36659 1.00000
  O12 O 0.12905 0.25088 0.63341 1.00000
  O13 O 0.37095 0.75088 0.86659 1.00000
  O14 O 0.31395 0.51664 0.82824 1.00000
  O15 O 0.87908 0.47955 0.04183 1.00000
  O16 O 0.62092 0.97955 0.45817 1.00000
  O17 O 0.12057 0.28580 0.82241 1.00000
  O18 O 0.87943 0.78580 0.82241 1.00000
  O19 O 0.38563 0.99249 0.34204 1.00000
  O20 O 0.38666 0.75000 0.50000 1.00000
  O21 O 0.60722 0.98963 0.17105 1.00000
  O22 O 0.37908 0.47955 0.45817 1.00000
  O23 O 0.18769 0.75000 0.00000 1.00000
  O24 O 0.68605 0.01664 0.82824 1.00000
  O25 O 0.12092 0.97955 0.04183 1.00000
  O26 O 0.87135 0.21493 0.84225 1.00000
  O27 O 0.37135 0.21493 0.65775 1.00000
  O28 O 0.18605 0.48336 0.32824 1.00000
  O29 O 0.12057 0.21420 0.17759 1.00000
  O30 O 0.37822 0.27148 0.82115 1.00000
  O31 O 0.12865 0.71493 0.84225 1.00000
  O32 O 0.10722 0.98963 0.32895 1.00000
  O33 O 0.37908 0.02045 0.54183 1.00000
  O34 O 0.62092 0.52045 0.54183 1.00000
  O35 O 0.39278 0.01037 0.82895 1.00000
  O36 O 0.37718 0.55513 0.98791 1.00000
  O37 O 0.87943 0.71420 0.17759 1.00000
  O38 O 0.61437 0.00751 0.65796 1.00000
  O39 O 0.68769 0.75000 0.50000 1.00000
  O40 O 0.31231 0.25000 0.50000 1.00000
  O41 O 0.87135 0.28507 0.15775 1.00000
  O42 O 0.11437 0.00751 0.84204 1.00000
  O43 O 0.38563 0.50751 0.65796 1.00000
  O44 O 0.81395 0.51664 0.67176 1.00000
  O45 O 0.87095 0.75088 0.63341 1.00000
  O46 O 0.89278 0.01037 0.67105 1.00000
  O47 O 0.62282 0.44487 0.01209 1.00000
  O48 O 0.88101 0.25000 0.50000 1.00000
  O49 O 0.12092 0.52045 0.95817 1.00000
  O50 O 0.81231 0.25000 0.00000 1.00000
  O51 O 0.37943 0.78580 0.67759 1.00000
  O52 O 0.62905 0.25088 0.86659 1.00000
  O53 O 0.61437 0.49249 0.34204 1.00000
  O54 O 0.87718 0.94487 0.48791 1.00000
  O55 O 0.12905 0.24912 0.36659 1.00000
  O56 O 0.11437 0.49249 0.15796 1.00000
  O57 O 0.12178 0.77148 0.67885 1.00000
  O58 O 0.68605 0.48336 0.17176 1.00000
  O59 O 0.62057 0.28580 0.67759 1.00000
  O60 O 0.81395 0.98336 0.32824 1.00000
  O61 O 0.88666 0.75000 0.00000 1.00000
  O62 O 0.37822 0.22852 0.17885 1.00000
  O63 O 0.37135 0.28507 0.34225 1.00000
  O64 O 0.88563 0.50751 0.84204 1.00000
  O65 O 0.87908 0.02045 0.95817 1.00000
  O66 O 0.12282 0.05513 0.51209 1.00000
  O67 O 0.37718 0.94487 0.01209 1.00000
  O68 O 0.88563 0.99249 0.15796 1.00000
  O69 O 0.62178 0.72852 0.17885 1.00000
  O70 O 0.87822 0.22852 0.32115 1.00000
  O71 O 0.62282 0.05513 0.98791 1.00000
  O72 O 0.60722 0.51037 0.82895 1.00000
  O73 O 0.11334 0.25000 0.00000 1.00000
  O74 O 0.61899 0.75000 0.00000 1.00000
  O75 O 0.62057 0.21420 0.32241 1.00000
  O76 O 0.37943 0.71420 0.32241 1.00000
  O77 O 0.87822 0.27148 0.67885 1.00000
  O78 O 0.12282 0.44487 0.48791 1.00000
  O79 O 0.11899 0.75000 0.50000 1.00000
  O80 O 0.31395 0.98336 0.17176 1.00000
  O81 O 0.38101 0.25000 0.00000 1.00000
  O82 O 0.62865 0.78507 0.34225 1.00000
  O83 O 0.62865 0.71493 0.65775 1.00000
  O84 O 0.62905 0.24912 0.13341 1.00000
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