Rb2CaNd2(WO4)4

Alexandria ALEX

Alex-ID: agm005237934 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb2CaNd2(WO4)4

Alex-ID

agm005237934

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

390.73

Å³

Cell a

6.7513

Cell b

7.7580

Cell c

8.3503

α angle

77.14

β angle

70.27

γ angle

73.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2CaNd2(WO4)4

2.00 · 8.0%

1.00 · 4.0%

2.00 · 8.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.0952

eV/atom

Formation energy

-2.6031

eV/atom

Corrected total energy

-209.7039

Raw total energy

-181.0632

Electronic Structure

Indirect band gap

1.8919

Direct band gap

1.9515

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_17_spg1

Decomposition

RbNd(WO4)2 CaWO4 Nd2WO6 Rb2WO4 W

Computed at

2023-05-10 09:14:28.544141

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: agm005237934).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005237934
data_agm005237934
_cell_length_a     6.75135
_cell_length_b     7.75801
_cell_length_c     8.35029
_cell_angle_alpha  77.14305
_cell_angle_beta   70.26806
_cell_angle_gamma  73.44719
_cell_volume       390.73418
_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 0.80738 0.84575 0.85193 1.00000
  Rb2 Rb 0.20609 0.17062 0.11452 1.00000
  Ca1 Ca 0.08773 0.34728 0.49815 1.00000
  Nd1 Nd 0.25981 0.66942 0.14210 1.00000
  Nd2 Nd 0.72786 0.34555 0.88205 1.00000
  W1 W 0.68186 0.50886 0.31880 1.00000
  W2 W 0.68026 0.00776 0.31675 1.00000
  W3 W 0.31856 0.50786 0.68829 1.00000
  W4 W 0.33279 0.99751 0.69163 1.00000
  O1 O 0.63318 0.91793 0.58110 1.00000
  O2 O 0.34139 0.89770 0.91689 1.00000
  O3 O 0.02856 0.12787 0.72983 1.00000
  O4 O 0.36071 0.49175 0.91570 1.00000
  O5 O 0.74375 0.24943 0.33260 1.00000
  O6 O 0.38040 0.22862 0.71876 1.00000
  O7 O 0.64381 0.53313 0.09491 1.00000
  O8 O 0.35963 0.10234 0.42863 1.00000
  O9 O 0.02686 0.50113 0.73772 1.00000
  O10 O 0.65012 0.11786 0.08691 1.00000
  O11 O 0.35491 0.52262 0.41748 1.00000
  O12 O 0.97494 0.89674 0.25872 1.00000
  O13 O 0.26581 0.77938 0.66544 1.00000
  O14 O 0.61704 0.76788 0.29729 1.00000
  O15 O 0.98375 0.50022 0.26114 1.00000
  O16 O 0.64949 0.47550 0.57767 1.00000

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