Na3(SbAu)2

Alexandria ALEX

Alex-ID: agm010089781 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

Na3(SbAu)2

Alex-ID

agm010089781

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

726.93

Å³

晶胞参数 a

5.9225

晶胞参数 b

8.8815

晶胞参数 c

13.8197

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

Na3(SbAu)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0365

eV/atom

形成能

-0.3880

eV/atom

校正后总能量

-85.8917

原始总能量

-85.8916

电子结构

间接带隙

0.0000

直接带隙

0.0126

费米能级态密度

11.5623

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_13_spg57

分解产物

Na2SbAu NaSbAu

计算时间

2025-02-02 10:19:18

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: agm010089781).

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 agm010089781
data_agm010089781
_cell_length_a     5.92255
_cell_length_b     8.88150
_cell_length_c     13.81970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       726.93141
_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
  Na1 Na 0.14287 0.62530 0.60592 1.00000
  Na2 Na 0.85713 0.37470 0.10592 1.00000
  Na3 Na 0.85713 0.12530 0.89408 1.00000
  Na4 Na 0.14287 0.87470 0.39408 1.00000
  Na5 Na 0.85713 0.37470 0.39408 1.00000
  Na6 Na 0.14287 0.62530 0.89408 1.00000
  Na7 Na 0.14287 0.87470 0.10592 1.00000
  Na8 Na 0.85713 0.12530 0.60592 1.00000
  Na9 Na 0.35407 0.25296 0.75000 1.00000
  Na10 Na 0.64593 0.74704 0.25000 1.00000
  Na11 Na 0.64593 0.75296 0.75000 1.00000
  Na12 Na 0.35407 0.24704 0.25000 1.00000
  Sb1 Sb 0.32076 0.25000 0.50000 1.00000
  Sb2 Sb 0.67924 0.75000 0.00000 1.00000
  Sb3 Sb 0.67924 0.75000 0.50000 1.00000
  Sb4 Sb 0.32076 0.25000 0.00000 1.00000
  Sb5 Sb 0.85823 0.41741 0.75000 1.00000
  Sb6 Sb 0.14177 0.58259 0.25000 1.00000
  Sb7 Sb 0.14177 0.91741 0.75000 1.00000
  Sb8 Sb 0.85823 0.08259 0.25000 1.00000
  Au1 Au 0.60151 0.45564 0.59042 1.00000
  Au2 Au 0.39849 0.54436 0.09042 1.00000
  Au3 Au 0.39849 0.95564 0.90958 1.00000
  Au4 Au 0.60151 0.04436 0.40958 1.00000
  Au5 Au 0.39849 0.54436 0.40958 1.00000
  Au6 Au 0.60151 0.45564 0.90958 1.00000
  Au7 Au 0.60151 0.04436 0.09042 1.00000
  Au8 Au 0.39849 0.95564 0.59042 1.00000

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