Sr8MgP4(IO4)4

Alexandria ALEX

Alex-ID: agm005288647 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr8MgP4(IO4)4

Alex-ID

agm005288647

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

726.20

Å³

Cell a

9.4182

Cell b

8.7391

Cell c

10.2267

α angle

89.79

β angle

120.36

γ angle

90.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr8MgP4(IO4)4

8.00 · 24.2%

1.00 · 3.0%

4.00 · 12.1%

16.00 · 48.5%

Energy & Stability

Energy above hull

0.1296

eV/atom

Formation energy

-2.8772

eV/atom

Corrected total energy

-217.2286

Raw total energy

-205.9920

Electronic Structure

Indirect band gap

1.6011

Direct band gap

1.6750

DOS at Fermi level

0.0000

Total magnetisation

-0.0004

μB

Additional Information

Prototype ID

AB4C4D8E16_3_spg1

Decomposition

Sr2PIO4 Sr2PI MgO

Computed at

2024-10-13 12:41:33

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: agm005288647).

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 agm005288647
data_agm005288647
_cell_length_a     9.41817
_cell_length_b     8.73913
_cell_length_c     10.22668
_cell_angle_alpha  89.78963
_cell_angle_beta   120.35902
_cell_angle_gamma  90.92754
_cell_volume       726.19663
_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
  Sr1 Sr 0.93797 0.80609 0.83450 1.00000
  Sr2 Sr 0.48168 0.34459 0.27725 1.00000
  Sr3 Sr 0.04671 0.18088 0.10067 1.00000
  Sr4 Sr 0.44098 0.68221 0.85717 1.00000
  Sr5 Sr 0.50912 0.85301 0.21892 1.00000
  Sr6 Sr 0.99879 0.32492 0.73488 1.00000
  Sr7 Sr 0.49464 0.16087 0.77426 1.00000
  Sr8 Sr 0.00529 0.66252 0.21329 1.00000
  Mg1 Mg 0.79092 0.26479 0.23183 1.00000
  P1 P 0.23537 0.57247 0.02806 1.00000
  P2 P 0.26585 0.07339 0.95131 1.00000
  P3 P 0.77161 0.44010 0.93527 1.00000
  P4 P 0.74810 0.93039 0.03127 1.00000
  I1 I 0.25348 0.37100 0.45527 1.00000
  I2 I 0.19674 0.87433 0.52659 1.00000
  I3 I 0.73890 0.61051 0.50936 1.00000
  I4 I 0.65405 0.06504 0.54333 1.00000
  O1 O 0.14490 0.58729 0.85176 1.00000
  O2 O 0.34246 0.10619 0.12621 1.00000
  O3 O 0.86691 0.40273 0.11156 1.00000
  O4 O 0.62572 0.90134 0.86036 1.00000
  O5 O 0.82624 0.60384 0.92345 1.00000
  O6 O 0.73363 0.10128 0.06586 1.00000
  O7 O 0.19322 0.41434 0.07052 1.00000
  O8 O 0.33529 0.91861 0.93866 1.00000
  O9 O 0.29676 0.20333 0.86494 1.00000
  O10 O 0.18786 0.70629 0.09824 1.00000
  O11 O 0.71195 0.81341 0.12630 1.00000
  O12 O 0.82427 0.31620 0.85949 1.00000
  O13 O 0.92924 0.91036 0.06724 1.00000
  O14 O 0.58337 0.43114 0.86982 1.00000
  O15 O 0.07387 0.06741 0.88349 1.00000
  O16 O 0.42598 0.58482 0.09460 1.00000

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