LiNd(SO4)2

Alexandria ALEX

Alex-ID: agm005281012 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula

LiNd(SO4)2

Alex-ID

agm005281012

Elements

Sites

Space group

P-4n2 (#118)

Crystal system

tetragonal

Volume

372.17

Å³

Cell a

7.7440

Cell b

7.7440

Cell c

6.2060

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiNd(SO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1321

eV/atom

Formation energy

-2.5126

eV/atom

Corrected total energy

-169.5155

Raw total energy

-155.6250

Electronic Structure

Indirect band gap

5.2893

Direct band gap

5.3242

DOS at Fermi level

0.0000

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

ABC2D8_141_spg118

Decomposition

Nd2(SO4)3 Li2SO4

Computed at

2023-05-09 19:35:49.950709

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: agm005281012).

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 agm005281012
data_agm005281012
_cell_length_a     7.74401
_cell_length_b     7.74401
_cell_length_c     6.20596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.16893
_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
  Li1 Li 0.50000 0.00000 0.75000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Nd1 Nd 0.50000 0.00000 0.25000 1.00000
  Nd2 Nd 0.00000 0.50000 0.75000 1.00000
  S1 S 0.27948 0.22052 0.75000 1.00000
  S2 S 0.72052 0.77948 0.75000 1.00000
  S3 S 0.22052 0.72052 0.25000 1.00000
  S4 S 0.77948 0.27948 0.25000 1.00000
  O1 O 0.40153 0.17216 0.93069 1.00000
  O2 O 0.59847 0.82784 0.93069 1.00000
  O3 O 0.09847 0.67216 0.43069 1.00000
  O4 O 0.90153 0.32784 0.43069 1.00000
  O5 O 0.17216 0.59847 0.06931 1.00000
  O6 O 0.82784 0.40153 0.06931 1.00000
  O7 O 0.32784 0.09847 0.56931 1.00000
  O8 O 0.67216 0.90153 0.56931 1.00000
  O9 O 0.09808 0.19920 0.81955 1.00000
  O10 O 0.90192 0.80080 0.81955 1.00000
  O11 O 0.40192 0.69920 0.31955 1.00000
  O12 O 0.59808 0.30080 0.31955 1.00000
  O13 O 0.80080 0.09808 0.18045 1.00000
  O14 O 0.19920 0.90192 0.18045 1.00000
  O15 O 0.69920 0.59808 0.68045 1.00000
  O16 O 0.30080 0.40192 0.68045 1.00000

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