Li10Cd(PS4)4

Alexandria ALEX

Alex-ID: agm021034069 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li10Cd(PS4)4

Alex-ID

agm021034069

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

647.06

Å³

Cell a

6.2255

Cell b

7.9125

Cell c

13.1361

α angle

90.25

β angle

90.21

γ angle

90.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li10Cd(PS4)4

10.00 · 32.3%

1.00 · 3.2%

4.00 · 12.9%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-1.1974

eV/atom

Corrected total energy

-144.8587

Raw total energy

-134.2434

Electronic Structure

Indirect band gap

2.5357

Direct band gap

2.5766

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D16_18_spg1

Decomposition

LiCdPS4 Li3PS4

Computed at

2025-01-21 03:27:09

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: agm021034069).

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 agm021034069
data_agm021034069
_cell_length_a     6.22548
_cell_length_b     7.91252
_cell_length_c     13.13612
_cell_angle_alpha  90.25203
_cell_angle_beta   90.21174
_cell_angle_gamma  90.13131
_cell_volume       647.06248
_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 0.99951 0.75283 0.15821 1.00000
  Li2 Li 0.50517 0.75167 0.34845 1.00000
  Li3 Li 0.50418 0.74056 0.84300 1.00000
  Li4 Li 0.50952 0.25072 0.34919 1.00000
  Li5 Li 0.49946 0.25339 0.84138 1.00000
  Li6 Li 0.99988 0.24441 0.15745 1.00000
  Li7 Li 0.99752 0.23662 0.65242 1.00000
  Li8 Li 0.51158 0.99931 0.07744 1.00000
  Li9 Li 0.01605 0.49631 0.41998 1.00000
  Li10 Li 0.00314 0.48734 0.92749 1.00000
  Cd1 Cd 0.99219 0.77166 0.64746 1.00000
  P1 P 0.00188 0.00107 0.40574 1.00000
  P2 P 0.99591 0.99986 0.91045 1.00000
  P3 P 0.49935 0.49882 0.09220 1.00000
  P4 P 0.51067 0.50223 0.59279 1.00000
  S1 S 0.10860 0.99796 0.05732 1.00000
  S2 S 0.14900 0.01307 0.54838 1.00000
  S3 S 0.67803 0.00094 0.41364 1.00000
  S4 S 0.66587 0.99831 0.90555 1.00000
  S5 S 0.11299 0.78361 0.33536 1.00000
  S6 S 0.10670 0.77887 0.84050 1.00000
  S7 S 0.60817 0.71427 0.16456 1.00000
  S8 S 0.58458 0.73214 0.65975 1.00000
  S9 S 0.16760 0.49850 0.09554 1.00000
  S10 S 0.17187 0.49255 0.59355 1.00000
  S11 S 0.61601 0.50326 0.44456 1.00000
  S12 S 0.60565 0.49658 0.94330 1.00000
  S13 S 0.60927 0.28532 0.16490 1.00000
  S14 S 0.61484 0.29450 0.66587 1.00000
  S15 S 0.11723 0.21434 0.33306 1.00000
  S16 S 0.10709 0.20898 0.83485 1.00000

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