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NaCaEuWO6

Alexandria ALEX

Alex-ID: agm005239919 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula
NaCaEuWO6
Alex-ID
agm005239919
Elements
5
Sites
20
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
280.53
ų
Cell a
5.7572
Å
Cell b
5.7572
Å
Cell c
8.4636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaEuWO6
Na
2.00 · 10.0%
Ca
2.00 · 10.0%
Eu
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-2.6634
eV/atom
Corrected total energy
-165.8645
eV
Raw total energy
-148.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6950
Total magnetisation
11.9998
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Eu6WO12 Na2WO4 Ca3WO6

Computed at

2023-05-08 11:51:32.300107

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: agm005239919).

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 agm005239919
data_agm005239919
_cell_length_a     5.75715
_cell_length_b     5.75715
_cell_length_c     8.46363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.52540
_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 0.00000 0.50000 0.25000 1.00000
  Na2 Na 0.50000 0.00000 0.75000 1.00000
  Ca1 Ca 0.50000 0.00000 0.25000 1.00000
  Ca2 Ca 0.00000 0.50000 0.75000 1.00000
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Eu2 Eu 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.26875 1.00000
  O2 O 0.50000 0.50000 0.23125 1.00000
  O3 O 0.00000 0.00000 0.73125 1.00000
  O4 O 0.50000 0.50000 0.76875 1.00000
  O5 O 0.35072 0.19614 0.01400 1.00000
  O6 O 0.64928 0.80386 0.01400 1.00000
  O7 O 0.80386 0.35072 0.98600 1.00000
  O8 O 0.19614 0.64928 0.98600 1.00000
  O9 O 0.85072 0.30386 0.51400 1.00000
  O10 O 0.14928 0.69614 0.51400 1.00000
  O11 O 0.30386 0.14928 0.48600 1.00000
  O12 O 0.69614 0.85072 0.48600 1.00000
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