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Sr2ZnPtN

Alexandria ALEX

Alex-ID: agm005001069 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2ZnPtN
Alex-ID
agm005001069
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.20
ų
Cell a
4.0260
Å
Cell b
6.9493
Å
Cell c
8.6080
Å
α angle
108.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnPtN
Sr
4.00 · 40.0%
Zn
2.00 · 20.0%
Pt
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.6676
eV/atom
Corrected total energy
-44.0717
eV
Raw total energy
-44.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
2.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1661_spg11

Decomposition

Sr2ZnPt2 Sr2ZnN2

Computed at

2022-07-04 20:02:38.254859

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: agm005001069).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005001069
data_agm005001069
_cell_length_a     4.02603
_cell_length_b     6.94926
_cell_length_c     8.60796
_cell_angle_alpha  108.63958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.20068
_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 0.75000 0.82850 0.62199 1.00000
  Sr2 Sr 0.75000 0.79599 0.03596 1.00000
  Sr3 Sr 0.25000 0.17150 0.37801 1.00000
  Sr4 Sr 0.25000 0.20401 0.96404 1.00000
  Zn1 Zn 0.25000 0.53243 0.74226 1.00000
  Zn2 Zn 0.75000 0.46757 0.25774 1.00000
  Pt1 Pt 0.25000 0.69182 0.30407 1.00000
  Pt2 Pt 0.75000 0.30818 0.69593 1.00000
  N1 N 0.25000 0.82347 0.82846 1.00000
  N2 N 0.75000 0.17653 0.17154 1.00000
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