BaNaP3H3(NO2)3

Alexandria ALEX

Alex-ID: agm003242549 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

BaNaP3H3(NO2)3

Alex-ID

agm003242549

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

416.85

Å³

晶胞参数 a

7.5906

晶胞参数 b

7.5906

晶胞参数 c

8.0583

α 角

71.49

β 角

71.49

γ 角

87.06

组成

元素组成（原子分数）

组成信息

化学式

BaNaP3H3(NO2)3

2.00 · 5.9%

6.00 · 17.6%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9857

eV/atom

校正后总能量

-233.1072

原始总能量

-224.6797

电子结构

间接带隙

4.8459

直接带隙

5.1019

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D3E3F6_0_spg12

分解产物

BaNaP3H3(NO2)3

计算时间

2021-12-26 14:48:50.865474

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: agm003242549).

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 agm003242549
data_agm003242549
_cell_length_a     7.59062
_cell_length_b     7.59062
_cell_length_c     8.05827
_cell_angle_alpha  71.48530
_cell_angle_beta   71.48530
_cell_angle_gamma  87.05761
_cell_volume       416.84646
_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
  Ba1 Ba 0.56738 0.56738 0.69593 1.00000
  Ba2 Ba 0.43262 0.43262 0.30407 1.00000
  Na1 Na 0.82115 0.17885 0.50000 1.00000
  Na2 Na 0.17885 0.82115 0.50000 1.00000
  P1 P 0.65236 0.93570 0.24170 1.00000
  P2 P 0.06430 0.34764 0.75830 1.00000
  P3 P 0.34764 0.06430 0.75830 1.00000
  P4 P 0.93570 0.65236 0.24170 1.00000
  P5 P 0.80148 0.80148 0.91748 1.00000
  P6 P 0.19852 0.19852 0.08252 1.00000
  H1 H 0.93288 0.93288 0.29399 1.00000
  H2 H 0.06712 0.06712 0.70601 1.00000
  H3 H 0.74085 0.10182 0.92805 1.00000
  H4 H 0.89818 0.25915 0.07195 1.00000
  H5 H 0.25915 0.89818 0.07195 1.00000
  H6 H 0.10182 0.74085 0.92805 1.00000
  N1 N 0.71132 0.96687 0.01397 1.00000
  N2 N 0.03313 0.28868 0.98603 1.00000
  N3 N 0.28868 0.03313 0.98603 1.00000
  N4 N 0.96687 0.71132 0.01397 1.00000
  N5 N 0.83394 0.83394 0.31084 1.00000
  N6 N 0.16606 0.16606 0.68916 1.00000
  O1 O 0.64051 0.12540 0.26733 1.00000
  O2 O 0.87460 0.35949 0.73267 1.00000
  O3 O 0.35949 0.87460 0.73267 1.00000
  O4 O 0.12540 0.64051 0.26733 1.00000
  O5 O 0.49100 0.79099 0.34452 1.00000
  O6 O 0.20901 0.50900 0.65547 1.00000
  O7 O 0.50900 0.20901 0.65547 1.00000
  O8 O 0.79099 0.49100 0.34452 1.00000
  O9 O 0.65102 0.65102 0.97176 1.00000
  O10 O 0.34898 0.34898 0.02824 1.00000
  O11 O 0.89575 0.89575 0.71192 1.00000
  O12 O 0.10425 0.10425 0.28808 1.00000

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