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NdPb(WO4)2

Alexandria ALEX

Alex-ID: agm067866201 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NdPb(WO4)2
Alex-ID
agm067866201
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
347.78
ų
Cell a
7.7732
Å
Cell b
7.7732
Å
Cell c
7.5990
Å
α angle
61.99
°
β angle
118.01
°
γ angle
92.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPb(WO4)2
Nd
2.00 · 8.3%
Pb
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-2.4326
eV/atom
Corrected total energy
-206.4880
eV
Raw total energy
-177.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
3.3337
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

PbWO4 Nd2WO6 WO2

Computed at

2024-12-01 10:12:50.774225

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: agm067866201).

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 agm067866201
data_agm067866201
_cell_length_a     7.77321
_cell_length_b     7.77321
_cell_length_c     7.59904
_cell_angle_alpha  61.99170
_cell_angle_beta   118.00830
_cell_angle_gamma  92.09136
_cell_volume       347.78237
_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 0.22445 0.22445 0.25000 1.00000
  Nd2 Nd 0.77555 0.77555 0.75000 1.00000
  Pb1 Pb 0.73717 0.73717 0.25000 1.00000
  Pb2 Pb 0.26283 0.26283 0.75000 1.00000
  W1 W 0.69366 0.29259 0.21351 1.00000
  W2 W 0.30634 0.70741 0.78649 1.00000
  W3 W 0.29259 0.69366 0.28649 1.00000
  W4 W 0.70741 0.30634 0.71351 1.00000
  O1 O 0.75734 0.37584 0.45189 1.00000
  O2 O 0.24266 0.62416 0.54811 1.00000
  O3 O 0.37584 0.75734 0.04811 1.00000
  O4 O 0.62416 0.24266 0.95189 1.00000
  O5 O 0.07032 0.61673 0.12870 1.00000
  O6 O 0.92968 0.38327 0.87130 1.00000
  O7 O 0.61673 0.07032 0.37130 1.00000
  O8 O 0.38327 0.92968 0.62870 1.00000
  O9 O 0.36150 0.41069 0.00946 1.00000
  O10 O 0.63850 0.58931 0.99054 1.00000
  O11 O 0.41069 0.36150 0.49054 1.00000
  O12 O 0.58931 0.63850 0.50946 1.00000
  O13 O 0.96572 0.22557 0.33026 1.00000
  O14 O 0.03428 0.77443 0.66974 1.00000
  O15 O 0.22557 0.96572 0.16974 1.00000
  O16 O 0.77443 0.03428 0.83026 1.00000
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