Na4BrN3

Alexandria ALEX

Alex-ID: agm005274745 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Na4BrN3

Alex-ID

agm005274745

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

645.58

Å³

晶胞参数 a

6.8684

晶胞参数 b

10.0088

晶胞参数 c

9.3910

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

Na4BrN3

16.00 · 50.0%

4.00 · 12.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

1.1443

eV/atom

形成能

0.5602

eV/atom

校正后总能量

-105.3008

原始总能量

-105.3008

电子结构

间接带隙

0.0395

直接带隙

0.0750

费米能级态密度

8.3135

总磁矩

24.0000

μB

其他信息

原型 ID

AB3C4_2191_spg58

分解产物

Na NaBr NaN3

计算时间

2024-10-06 07:47:50

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: agm005274745).

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 agm005274745
data_agm005274745
_cell_length_a     6.86837
_cell_length_b     10.00882
_cell_length_c     9.39100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       645.57719
_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 0.50000 0.15033 0.50000 1.00000
  Na2 Na 0.00000 0.34967 0.00000 1.00000
  Na3 Na 0.50000 0.84967 0.50000 1.00000
  Na4 Na 0.00000 0.65033 0.00000 1.00000
  Na5 Na 0.25603 0.00000 0.91904 1.00000
  Na6 Na 0.74397 0.00000 0.08096 1.00000
  Na7 Na 0.75603 0.50000 0.58096 1.00000
  Na8 Na 0.24397 0.50000 0.41904 1.00000
  Na9 Na 0.11638 0.21618 0.67429 1.00000
  Na10 Na 0.88362 0.21618 0.32571 1.00000
  Na11 Na 0.61638 0.28382 0.82571 1.00000
  Na12 Na 0.38362 0.28382 0.17429 1.00000
  Na13 Na 0.88362 0.78382 0.32571 1.00000
  Na14 Na 0.11638 0.78382 0.67429 1.00000
  Na15 Na 0.38362 0.71618 0.17429 1.00000
  Na16 Na 0.61638 0.71618 0.82571 1.00000
  Br1 Br 0.34392 0.50000 0.71235 1.00000
  Br2 Br 0.65608 0.50000 0.28765 1.00000
  Br3 Br 0.84392 0.00000 0.78765 1.00000
  Br4 Br 0.15608 0.00000 0.21235 1.00000
  N1 N 0.34282 0.00000 0.67177 1.00000
  N2 N 0.65718 0.00000 0.32823 1.00000
  N3 N 0.84282 0.50000 0.82823 1.00000
  N4 N 0.15718 0.50000 0.17177 1.00000
  N5 N 0.29198 0.23459 0.92170 1.00000
  N6 N 0.70802 0.23459 0.07830 1.00000
  N7 N 0.79198 0.26541 0.57830 1.00000
  N8 N 0.20802 0.26541 0.42170 1.00000
  N9 N 0.70802 0.76541 0.07830 1.00000
  N10 N 0.29198 0.76541 0.92170 1.00000
  N11 N 0.20802 0.73459 0.42170 1.00000
  N12 N 0.79198 0.73459 0.57830 1.00000

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