CoSn3(PO4)4

Alexandria ALEX

Alex-ID: agm003231024 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

CoSn3(PO4)4

Alex-ID

agm003231024

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

325.06

Å³

Cell a

5.0932

Cell b

10.3859

Cell c

6.1455

α angle

90.00

β angle

90.00

γ angle

90.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoSn3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0851

eV/atom

Formation energy

-2.3057

eV/atom

Corrected total energy

-175.4390

Raw total energy

-162.3284

Electronic Structure

Indirect band gap

0.7895

Direct band gap

1.4853

DOS at Fermi level

-0.0695

Total magnetisation

2.9995

μB

Additional Information

Prototype ID

AB3C4D16_24_spg6

Decomposition

SnP2O7 Sn3(PO4)2 SnO2 Co3(PO4)2

Computed at

2021-12-11 06:11:31.656736

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: agm003231024).

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 agm003231024
data_agm003231024
_cell_length_a     5.09318
_cell_length_b     10.38588
_cell_length_c     6.14552
_cell_angle_alpha  89.99828
_cell_angle_beta   89.99862
_cell_angle_gamma  90.56746
_cell_volume       325.06496
_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
  Co1 Co 0.07408 0.72475 0.75002 1.00000
  Sn1 Sn 0.43768 0.21284 0.74998 1.00000
  Sn2 Sn 0.56503 0.78591 0.25002 1.00000
  Sn3 Sn 0.94445 0.28329 0.24994 1.00000
  P1 P 0.12515 0.61476 0.25002 1.00000
  P2 P 0.41629 0.07911 0.25000 1.00000
  P3 P 0.60027 0.90529 0.75000 1.00000
  P4 P 0.85587 0.40283 0.74997 1.00000
  O1 O 0.18122 0.47338 0.25002 1.00000
  O2 O 0.26669 0.68685 0.05358 1.00000
  O3 O 0.26670 0.68683 0.44647 1.00000
  O4 O 0.13087 0.33972 0.75003 1.00000
  O5 O 0.30619 0.88527 0.75001 1.00000
  O6 O 0.28590 0.14935 0.04849 1.00000
  O7 O 0.28587 0.14938 0.45148 1.00000
  O8 O 0.31655 0.93741 0.25003 1.00000
  O9 O 0.67437 0.05204 0.74999 1.00000
  O10 O 0.74431 0.83775 0.55140 1.00000
  O11 O 0.74430 0.83774 0.94862 1.00000
  O12 O 0.71149 0.08627 0.25002 1.00000
  O13 O 0.82399 0.63856 0.25003 1.00000
  O14 O 0.68241 0.34166 0.55804 1.00000
  O15 O 0.68232 0.34167 0.94186 1.00000
  O16 O 0.87802 0.54732 0.74998 1.00000

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