Na10B17C3

Alexandria ALEX

Alex-ID: agm006173370 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Na10B17C3

Alex-ID

agm006173370

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

328.09

Å³

晶胞参数 a

7.5926

晶胞参数 b

7.5926

晶胞参数 c

9.1425

α 角

106.97

β 角

106.97

γ 角

40.93

组成

元素组成（原子分数）

组成信息

化学式

Na10B17C3

10.00 · 33.3%

17.00 · 56.7%

3.00 · 10.0%

能量与稳定性

凸包上方能量

0.3300

eV/atom

形成能

0.2226

eV/atom

校正后总能量

-147.7009

原始总能量

-147.7008

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.5910

总磁矩

0.0001

μB

其他信息

原型 ID

A3B10C17_4_spg1

分解产物

NaB13C2 Na C

计算时间

2023-09-09 02:12:12.406906

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: agm006173370).

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 agm006173370
data_agm006173370
_cell_length_a     7.59262
_cell_length_b     7.59262
_cell_length_c     9.14248
_cell_angle_alpha  106.96524
_cell_angle_beta   106.96524
_cell_angle_gamma  40.92707
_cell_volume       328.09338
_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 0.80112 0.80006 0.00245 1.00000
  Na2 Na 0.90019 0.90151 0.50380 1.00000
  Na3 Na 0.59849 0.59981 0.99620 1.00000
  Na4 Na 0.69994 0.69888 0.49755 1.00000
  Na5 Na 0.39996 0.40204 0.00357 1.00000
  Na6 Na 0.50055 0.49972 0.50005 1.00000
  Na7 Na 0.19938 0.19899 0.99730 1.00000
  Na8 Na 0.30101 0.30062 0.50270 1.00000
  Na9 Na 0.00028 0.99945 0.99995 1.00000
  Na10 Na 0.09796 0.10004 0.49643 1.00000
  B1 B 0.59936 0.29046 0.75002 1.00000
  B2 B 0.71388 0.97677 0.74972 1.00000
  B3 B 0.51895 0.16965 0.25005 1.00000
  B4 B 0.38504 0.71004 0.24998 1.00000
  B5 B 0.39911 0.10089 0.75000 1.00000
  B6 B 0.52323 0.78612 0.75028 1.00000
  B7 B 0.33035 0.98105 0.24995 1.00000
  B8 B 0.19332 0.49471 0.24985 1.00000
  B9 B 0.20954 0.90064 0.74998 1.00000
  B10 B 0.27379 0.61768 0.74998 1.00000
  B11 B 0.10229 0.78754 0.25011 1.00000
  B12 B 0.00529 0.30668 0.25015 1.00000
  B13 B 0.06965 0.43035 0.75000 1.00000
  B14 B 0.88025 0.61975 0.25000 1.00000
  B15 B 0.78996 0.11496 0.25002 1.00000
  B16 B 0.88232 0.22621 0.75002 1.00000
  B17 B 0.71246 0.39771 0.24989 1.00000
  C1 C 0.58627 0.91373 0.25000 1.00000
  C2 C 0.01072 0.68467 0.74951 1.00000
  C3 C 0.81533 0.48928 0.75049 1.00000

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