Sr3(Ga3Pt2)2

Alexandria ALEX

Alex-ID: agm008298006 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Sr3(Ga3Pt2)2

Alex-ID

agm008298006

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

1,103.59

Å³

晶胞参数 a

4.4710

晶胞参数 b

13.8100

晶胞参数 c

17.8733

α 角

90.00

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

Sr3(Ga3Pt2)2

12.00 · 23.1%

24.00 · 46.2%

16.00 · 30.8%

能量与稳定性

凸包上方能量

0.0155

eV/atom

形成能

-0.7802

eV/atom

校正后总能量

-230.9585

原始总能量

-230.9584

电子结构

间接带隙

0.0000

直接带隙

0.0588

费米能级态密度

26.6030

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C6_15_spg62

分解产物

SrGa2Pt Sr(GaPt)2

计算时间

2025-03-08 01:13:24

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: agm008298006).

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

加载 3D 结构...

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 agm008298006
data_agm008298006
_cell_length_a     4.47105
_cell_length_b     13.81000
_cell_length_c     17.87330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1103.58983
_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 0.25000 0.92747 0.85193 1.00000
  Sr2 Sr 0.25000 0.42747 0.64807 1.00000
  Sr3 Sr 0.75000 0.07253 0.14807 1.00000
  Sr4 Sr 0.75000 0.57253 0.35193 1.00000
  Sr5 Sr 0.25000 0.69521 0.03710 1.00000
  Sr6 Sr 0.25000 0.19521 0.46290 1.00000
  Sr7 Sr 0.75000 0.30479 0.96290 1.00000
  Sr8 Sr 0.75000 0.80479 0.53710 1.00000
  Sr9 Sr 0.25000 0.63399 0.80554 1.00000
  Sr10 Sr 0.25000 0.13399 0.69446 1.00000
  Sr11 Sr 0.75000 0.36601 0.19446 1.00000
  Sr12 Sr 0.75000 0.86601 0.30554 1.00000
  Ga1 Ga 0.25000 0.97530 0.56595 1.00000
  Ga2 Ga 0.25000 0.47530 0.93405 1.00000
  Ga3 Ga 0.75000 0.02470 0.43405 1.00000
  Ga4 Ga 0.75000 0.52470 0.06595 1.00000
  Ga5 Ga 0.25000 0.94230 0.04482 1.00000
  Ga6 Ga 0.25000 0.44230 0.45518 1.00000
  Ga7 Ga 0.75000 0.05770 0.95518 1.00000
  Ga8 Ga 0.75000 0.55770 0.54482 1.00000
  Ga9 Ga 0.25000 0.75186 0.39931 1.00000
  Ga10 Ga 0.25000 0.25186 0.10069 1.00000
  Ga11 Ga 0.75000 0.24814 0.60069 1.00000
  Ga12 Ga 0.75000 0.74814 0.89931 1.00000
  Ga13 Ga 0.25000 0.72086 0.23264 1.00000
  Ga14 Ga 0.25000 0.22086 0.26736 1.00000
  Ga15 Ga 0.75000 0.27914 0.76736 1.00000
  Ga16 Ga 0.75000 0.77914 0.73264 1.00000
  Ga17 Ga 0.25000 0.67633 0.63241 1.00000
  Ga18 Ga 0.25000 0.17633 0.86759 1.00000
  Ga19 Ga 0.75000 0.32367 0.36759 1.00000
  Ga20 Ga 0.75000 0.82367 0.13241 1.00000
  Ga21 Ga 0.25000 0.53365 0.20047 1.00000
  Ga22 Ga 0.25000 0.03365 0.29953 1.00000
  Ga23 Ga 0.75000 0.46635 0.79953 1.00000
  Ga24 Ga 0.75000 0.96635 0.70047 1.00000
  Pt1 Pt 0.25000 0.93129 0.42672 1.00000
  Pt2 Pt 0.25000 0.43129 0.07328 1.00000
  Pt3 Pt 0.75000 0.06871 0.57328 1.00000
  Pt4 Pt 0.75000 0.56871 0.92672 1.00000
  Pt5 Pt 0.25000 0.90154 0.18423 1.00000
  Pt6 Pt 0.25000 0.40154 0.31577 1.00000
  Pt7 Pt 0.75000 0.09846 0.81577 1.00000
  Pt8 Pt 0.75000 0.59846 0.68423 1.00000
  Pt9 Pt 0.25000 0.85661 0.67963 1.00000
  Pt10 Pt 0.25000 0.35661 0.82037 1.00000
  Pt11 Pt 0.75000 0.14339 0.32037 1.00000
  Pt12 Pt 0.75000 0.64339 0.17963 1.00000
  Pt13 Pt 0.25000 0.62257 0.49425 1.00000
  Pt14 Pt 0.25000 0.12257 0.00575 1.00000
  Pt15 Pt 0.75000 0.37743 0.50575 1.00000
  Pt16 Pt 0.75000 0.87743 0.99425 1.00000

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