Sr5(PtN3)2

Alexandria ALEX

Alex-ID: agm005283736 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sr5(PtN3)2

Alex-ID

agm005283736

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

478.69

Å³

Cell a

6.4176

Cell b

6.4176

Cell c

12.7955

α angle

77.96

β angle

77.96

γ angle

69.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5(PtN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.3282

eV/atom

Formation energy

-0.4399

eV/atom

Corrected total energy

-148.1143

Raw total energy

-148.1143

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0960

DOS at Fermi level

5.5934

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_38_spg15

Decomposition

SrPt SrN2

Computed at

2023-05-10 15:53:48.897153

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: agm005283736).

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 agm005283736
data_agm005283736
_cell_length_a     6.41762
_cell_length_b     6.41762
_cell_length_c     12.79553
_cell_angle_alpha  77.96122
_cell_angle_beta   77.96122
_cell_angle_gamma  69.92968
_cell_volume       478.69110
_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 0.19318 0.68311 0.50015 1.00000
  Sr2 Sr 0.31689 0.80682 0.99985 1.00000
  Sr3 Sr 0.80682 0.31689 0.49985 1.00000
  Sr4 Sr 0.68311 0.19318 0.00015 1.00000
  Sr5 Sr 0.95188 0.71968 0.22568 1.00000
  Sr6 Sr 0.28032 0.04812 0.27432 1.00000
  Sr7 Sr 0.04812 0.28032 0.77432 1.00000
  Sr8 Sr 0.71968 0.95188 0.72568 1.00000
  Sr9 Sr 0.61291 0.38709 0.25000 1.00000
  Sr10 Sr 0.38709 0.61291 0.75000 1.00000
  Pt1 Pt 0.17550 0.29454 0.04736 1.00000
  Pt2 Pt 0.70546 0.82450 0.45264 1.00000
  Pt3 Pt 0.82450 0.70546 0.95264 1.00000
  Pt4 Pt 0.29454 0.17550 0.54736 1.00000
  N1 N 0.99859 0.10506 0.12477 1.00000
  N2 N 0.89494 0.00141 0.37523 1.00000
  N3 N 0.00141 0.89494 0.87523 1.00000
  N4 N 0.10506 0.99859 0.62477 1.00000
  N5 N 0.31526 0.41463 0.13225 1.00000
  N6 N 0.58537 0.68474 0.36775 1.00000
  N7 N 0.68474 0.58537 0.86775 1.00000
  N8 N 0.41463 0.31526 0.63225 1.00000
  N9 N 0.68515 0.73919 0.09883 1.00000
  N10 N 0.26081 0.31485 0.40117 1.00000
  N11 N 0.31485 0.26081 0.90117 1.00000
  N12 N 0.73919 0.68515 0.59883 1.00000

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