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NdAl2WO8

Alexandria ALEX

Alex-ID: agm004903166 · Space group: Cmmm (#65)

Basic Information

Formula
NdAl2WO8
Alex-ID
agm004903166
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.77
ų
Cell a
4.6001
Å
Cell b
4.6021
Å
Cell c
6.5566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2WO8
Nd
1.00 · 8.3%
Al
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
-2.8142
eV/atom
Corrected total energy
-98.6528
eV
Raw total energy
-88.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
1.5709
Total magnetisation
0.2061
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Nd2W2O9 WO5 NdO5 Al2O3

Computed at

2023-01-01 22:24:58.230547

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: agm004903166).

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 agm004903166
data_agm004903166
_cell_length_a     4.60014
_cell_length_b     4.60214
_cell_length_c     6.55655
_cell_angle_alpha  90.00232
_cell_angle_beta   90.00232
_cell_angle_gamma  88.72316
_cell_volume       138.77098
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.49992 0.49992 0.77393 1.00000
  Al2 Al 0.50008 0.50008 0.22607 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21037 0.79046 0.21086 1.00000
  O2 O 0.69899 0.69818 0.99997 1.00000
  O3 O 0.78958 0.20950 0.21086 1.00000
  O4 O 0.78963 0.20954 0.78914 1.00000
  O5 O 0.30101 0.30182 0.00003 1.00000
  O6 O 0.21042 0.79050 0.78914 1.00000
  O7 O 0.65540 0.65445 0.49985 1.00000
  O8 O 0.34460 0.34555 0.50015 1.00000
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