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NaCaErWO6

Alexandria ALEX

Alex-ID: agm011623905 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
NaCaErWO6
Alex-ID
agm011623905
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
263.97
ų
Cell a
5.8222
Å
Cell b
5.5122
Å
Cell c
9.7813
Å
α angle
57.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaErWO6
Na
2.00 · 10.0%
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-2.9625
eV/atom
Corrected total energy
-160.4228
eV
Raw total energy
-143.2933
eV

Electronic Structure

Indirect band gap
3.7413
eV
Direct band gap
3.7413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

Er6WO12 Na2WO4 Ca3WO6

Computed at

2024-04-10 06:58:03.278160

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: agm011623905).

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 agm011623905
data_agm011623905
_cell_length_a     5.82219
_cell_length_b     5.51223
_cell_length_c     9.78127
_cell_angle_alpha  57.23397
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.96547
_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 0.75279 0.98901 0.00931 1.00000
  Na2 Na 0.24721 0.98901 0.50931 1.00000
  Ca1 Ca 0.69878 0.78191 0.74004 1.00000
  Ca2 Ca 0.30122 0.78191 0.24004 1.00000
  Er1 Er 0.19875 0.20627 0.77971 1.00000
  Er2 Er 0.80125 0.20627 0.27971 1.00000
  W1 W 0.25869 0.49996 0.00006 1.00000
  W2 W 0.74131 0.49996 0.50006 1.00000
  O1 O 0.09207 0.16855 0.03002 1.00000
  O2 O 0.56756 0.84075 0.44925 1.00000
  O3 O 0.43244 0.84075 0.94925 1.00000
  O4 O 0.90793 0.16855 0.53002 1.00000
  O5 O 0.53662 0.26219 0.09621 1.00000
  O6 O 0.99975 0.77127 0.39874 1.00000
  O7 O 0.00025 0.77127 0.89874 1.00000
  O8 O 0.46338 0.26219 0.59621 1.00000
  O9 O 0.34000 0.57111 0.78467 1.00000
  O10 O 0.84449 0.40857 0.71190 1.00000
  O11 O 0.15551 0.40857 0.21190 1.00000
  O12 O 0.66000 0.57111 0.28467 1.00000
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