Sr2ZnPtN

Alexandria ALEX

Alex-ID: agm005001069 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Sr2ZnPtN

Alex-ID

agm005001069

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

228.20

Å³

晶胞参数 a

4.0260

晶胞参数 b

6.9493

晶胞参数 c

8.6080

α 角

108.64

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2ZnPtN

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0729

eV/atom

形成能

-0.6676

eV/atom

校正后总能量

-44.0717

原始总能量

-44.0717

电子结构

间接带隙

0.0000

直接带隙

0.0223

费米能级态密度

2.7551

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_1661_spg11

分解产物

Sr2ZnPt2 Sr2ZnN2

计算时间

2022-07-04 20:02:38.254859

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005001069).

文献引用

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}
}

晶体结构 3D 渲染

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# 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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