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K2Nd2Mg(SO4)4

Alexandria ALEX

Alex-ID: agm005228341 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2Nd2Mg(SO4)4
Alex-ID
agm005228341
Elements
5
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.85
ų
Cell a
5.8843
Å
Cell b
6.9525
Å
Cell c
10.2001
Å
α angle
109.74
°
β angle
93.50
°
γ angle
90.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Nd2Mg(SO4)4
K
2.00 · 8.0%
Nd
2.00 · 8.0%
Mg
1.00 · 4.0%
S
4.00 · 16.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
-2.4517
eV/atom
Corrected total energy
-170.4774
eV
Raw total energy
-156.5869
eV

Electronic Structure

Indirect band gap
1.5087
eV
Direct band gap
1.5164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4E16_29_spg1

Decomposition

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

Computed at

2023-05-10 11:46:20.996320

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: agm005228341).

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 agm005228341
data_agm005228341
_cell_length_a     5.88426
_cell_length_b     6.95255
_cell_length_c     10.20007
_cell_angle_alpha  109.73974
_cell_angle_beta   93.50102
_cell_angle_gamma  90.49764
_cell_volume       391.84588
_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 0.71345 0.19187 0.27136 1.00000
  K2 K 0.30085 0.82216 0.71498 1.00000
  Nd1 Nd 0.23768 0.64578 0.28327 1.00000
  Nd2 Nd 0.77037 0.35351 0.72328 1.00000
  Mg1 Mg 0.20417 0.96752 0.05039 1.00000
  S1 S 0.23534 0.35389 0.88583 1.00000
  S2 S 0.76335 0.76138 0.54647 1.00000
  S3 S 0.77099 0.65865 0.11722 1.00000
  S4 S 0.24094 0.23695 0.45883 1.00000
  O1 O 0.73065 0.59218 0.96458 1.00000
  O2 O 0.22059 0.32960 0.34501 1.00000
  O3 O 0.78234 0.67083 0.66059 1.00000
  O4 O 0.98303 0.73522 0.47784 1.00000
  O5 O 0.29078 0.01726 0.39514 1.00000
  O6 O 0.44258 0.25049 0.82312 1.00000
  O7 O 0.96804 0.81711 0.16363 1.00000
  O8 O 0.16655 0.51689 0.82712 1.00000
  O9 O 0.01990 0.26058 0.52531 1.00000
  O10 O 0.56953 0.76048 0.18821 1.00000
  O11 O 0.84459 0.49058 0.16866 1.00000
  O12 O 0.27387 0.43768 0.03942 1.00000
  O13 O 0.04035 0.19839 0.84284 1.00000
  O14 O 0.71303 0.98070 0.60833 1.00000
  O15 O 0.43242 0.34107 0.56014 1.00000
  O16 O 0.57213 0.65551 0.44415 1.00000
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