K2Nd2Mg(SO4)4

Alexandria ALEX

Alex-ID: agm005290647 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K2Nd2Mg(SO4)4

Alex-ID

agm005290647

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

458.87

Å³

Cell a

5.2557

Cell b

9.2451

Cell c

9.7323

α angle

103.98

β angle

90.53

γ angle

89.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Nd2Mg(SO4)4

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.2204

eV/atom

Formation energy

-2.4682

eV/atom

Corrected total energy

-170.8896

Raw total energy

-156.9991

Electronic Structure

Indirect band gap

1.9785

Direct band gap

1.9940

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_33_spg1

Decomposition

K2Mg2(SO4)3 KNd(SO4)2 Nd2SO2 MgO

Computed at

2023-05-10 14:48:51.655288

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: agm005290647).

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 agm005290647
data_agm005290647
_cell_length_a     5.25569
_cell_length_b     9.24515
_cell_length_c     9.73233
_cell_angle_alpha  103.97626
_cell_angle_beta   90.53053
_cell_angle_gamma  89.94773
_cell_volume       458.87119
_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
  K1 K 0.75329 0.17805 0.09041 1.00000
  K2 K 0.23667 0.97817 0.65434 1.00000
  Nd1 Nd 0.24374 0.56496 0.28876 1.00000
  Nd2 Nd 0.75920 0.40145 0.72891 1.00000
  Mg1 Mg 0.25081 0.86362 0.04336 1.00000
  S1 S 0.24773 0.33820 0.89915 1.00000
  S2 S 0.75508 0.72220 0.56084 1.00000
  S3 S 0.74972 0.62416 0.11599 1.00000
  S4 S 0.25138 0.25096 0.45616 1.00000
  O1 O 0.73477 0.56314 0.96250 1.00000
  O2 O 0.18740 0.33284 0.34318 1.00000
  O3 O 0.79288 0.62242 0.65898 1.00000
  O4 O 0.98183 0.70482 0.46599 1.00000
  O5 O 0.30805 0.09495 0.39438 1.00000
  O6 O 0.47839 0.24803 0.84434 1.00000
  O7 O 0.98871 0.71456 0.15340 1.00000
  O8 O 0.23002 0.46473 0.82905 1.00000
  O9 O 0.02737 0.26407 0.55274 1.00000
  O10 O 0.51748 0.71565 0.16432 1.00000
  O11 O 0.76150 0.50386 0.19619 1.00000
  O12 O 0.26816 0.38900 0.05575 1.00000
  O13 O 0.01271 0.24536 0.86073 1.00000
  O14 O 0.73239 0.87777 0.63907 1.00000
  O15 O 0.47263 0.33054 0.53870 1.00000
  O16 O 0.52058 0.67316 0.47418 1.00000

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