SbPdPt3

Alexandria ALEX

Alex-ID: agm003713086 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

SbPdPt3

Alex-ID

agm003713086

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

350.89

Å³

晶胞参数 a

4.0424

晶胞参数 b

9.4485

晶胞参数 c

9.1867

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

SbPdPt3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1209

eV/atom

形成能

-0.1121

eV/atom

校正后总能量

-112.5600

原始总能量

-112.5600

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

14.8690

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4418_spg62

分解产物

Sb2Pt3 Sb3Pd8 Pt

计算时间

2022-04-16 14:22:21.615165

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: agm003713086).

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 agm003713086
data_agm003713086
_cell_length_a     4.04243
_cell_length_b     9.44850
_cell_length_c     9.18670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.88529
_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
  Sb1 Sb 0.25000 0.11025 0.65325 1.00000
  Sb2 Sb 0.25000 0.61025 0.84675 1.00000
  Sb3 Sb 0.75000 0.38975 0.15325 1.00000
  Sb4 Sb 0.75000 0.88975 0.34675 1.00000
  Pd1 Pd 0.75000 0.75866 0.99761 1.00000
  Pd2 Pd 0.25000 0.74134 0.49761 1.00000
  Pd3 Pd 0.75000 0.25866 0.50239 1.00000
  Pd4 Pd 0.25000 0.24134 0.00239 1.00000
  Pt1 Pt 0.25000 0.60583 0.13823 1.00000
  Pt2 Pt 0.75000 0.39417 0.86177 1.00000
  Pt3 Pt 0.25000 0.10583 0.36177 1.00000
  Pt4 Pt 0.75000 0.89417 0.63823 1.00000
  Pt5 Pt 0.25000 0.39159 0.65062 1.00000
  Pt6 Pt 0.75000 0.10841 0.15062 1.00000
  Pt7 Pt 0.25000 0.89159 0.84938 1.00000
  Pt8 Pt 0.75000 0.59959 0.64590 1.00000
  Pt9 Pt 0.25000 0.40041 0.35410 1.00000
  Pt10 Pt 0.75000 0.09959 0.85410 1.00000
  Pt11 Pt 0.75000 0.60841 0.34938 1.00000
  Pt12 Pt 0.25000 0.90041 0.14590 1.00000

获取直接链接