Rb2Nd2Mg(WO4)4

Alexandria ALEX

Alex-ID: agm005288164 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Rb2Nd2Mg(WO4)4

Alex-ID

agm005288164

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

353.39

Å³

Cell a

7.8983

Cell b

7.8983

Cell c

7.5804

α angle

63.05

β angle

63.05

γ angle

93.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Nd2Mg(WO4)4

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.1012

eV/atom

Formation energy

-2.5546

eV/atom

Corrected total energy

-208.0841

Raw total energy

-179.4434

Electronic Structure

Indirect band gap

2.0341

Direct band gap

2.0341

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_12_spg5

Decomposition

RbNd(WO4)2 Nd2WO6 Rb2WO4 MgO W

Computed at

2023-05-10 10:19:01.572644

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: agm005288164).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005288164
data_agm005288164
_cell_length_a     7.89826
_cell_length_b     7.89826
_cell_length_c     7.58036
_cell_angle_alpha  63.05245
_cell_angle_beta   63.05245
_cell_angle_gamma  93.71214
_cell_volume       353.39226
_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
  Rb1 Rb 0.21986 0.78014 0.00000 1.00000
  Rb2 Rb 0.74337 0.25663 0.50000 1.00000
  Nd1 Nd 0.76681 0.23319 0.00000 1.00000
  Nd2 Nd 0.25271 0.74729 0.50000 1.00000
  Mg1 Mg 0.99391 0.00609 0.50000 1.00000
  W1 W 0.30673 0.28428 0.95969 1.00000
  W2 W 0.28368 0.30455 0.46524 1.00000
  W3 W 0.69545 0.71632 0.53476 1.00000
  W4 W 0.71572 0.69327 0.04031 1.00000
  O1 O 0.42675 0.63321 0.25098 1.00000
  O2 O 0.80410 0.97076 0.90957 1.00000
  O3 O 0.93309 0.62311 0.88136 1.00000
  O4 O 0.61335 0.92563 0.38020 1.00000
  O5 O 0.19947 0.31707 0.24236 1.00000
  O6 O 0.68293 0.80053 0.75764 1.00000
  O7 O 0.37689 0.06691 0.11864 1.00000
  O8 O 0.57477 0.37382 0.22053 1.00000
  O9 O 0.97974 0.79109 0.42545 1.00000
  O10 O 0.20891 0.02026 0.57455 1.00000
  O11 O 0.62618 0.42523 0.77947 1.00000
  O12 O 0.07437 0.38665 0.61980 1.00000
  O13 O 0.76078 0.64392 0.28523 1.00000
  O14 O 0.35608 0.23922 0.71477 1.00000
  O15 O 0.02924 0.19590 0.09043 1.00000
  O16 O 0.36679 0.57325 0.74902 1.00000

Get direct link