Na2NiB4(H5N)4

Alexandria ALEX

Alex-ID: agm006301547 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式

Na2NiB4(H5N)4

Alex-ID

agm006301547

元素数

位点数

空间群

I4_1/a (#88)

晶系

tetragonal

体积

544.82

Å³

晶胞参数 a

9.1488

晶胞参数 b

9.1488

晶胞参数 c

9.1488

α 角

119.59

β 角

119.59

γ 角

90.72

组成

元素组成（原子分数）

组成信息

化学式

Na2NiB4(H5N)4

4.00 · 6.5%

2.00 · 3.2%

8.00 · 12.9%

40.00 · 64.5%

8.00 · 12.9%

能量与稳定性

凸包上方能量

0.1200

eV/atom

形成能

-0.4040

eV/atom

校正后总能量

-288.5201

原始总能量

-288.5201

电子结构

间接带隙

0.4263

直接带隙

0.4480

费米能级态密度

0.3874

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D4E20_3_spg88

分解产物

NaBH7N NaBH4 H9N NiH BN

计算时间

2024-01-28 22:42:24.951731

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: agm006301547).

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 agm006301547
data_agm006301547
_cell_length_a     9.14883
_cell_length_b     9.14883
_cell_length_c     9.14883
_cell_angle_alpha  119.58640
_cell_angle_beta   119.58640
_cell_angle_gamma  90.71787
_cell_volume       544.81700
_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 0.87500 0.12500 0.75000 1.00000
  Na2 Na 0.37500 0.12500 0.25000 1.00000
  Na3 Na 0.87500 0.12500 0.25000 1.00000
  Na4 Na 0.87500 0.62500 0.75000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  B1 B 0.14675 0.87398 0.22333 1.00000
  B2 B 0.65065 0.92341 0.77667 1.00000
  B3 B 0.67341 0.39675 0.77277 1.00000
  B4 B 0.62398 0.90065 0.22723 1.00000
  B5 B 0.60325 0.37602 0.27667 1.00000
  B6 B 0.09935 0.32659 0.72333 1.00000
  B7 B 0.07659 0.85325 0.72723 1.00000
  B8 B 0.12602 0.34935 0.27277 1.00000
  H1 H 0.99011 0.83190 0.16662 1.00000
  H2 H 0.66528 0.82350 0.83338 1.00000
  H3 H 0.57350 0.24011 0.65821 1.00000
  H4 H 0.58190 0.91528 0.34179 1.00000
  H5 H 0.75989 0.41810 0.33338 1.00000
  H6 H 0.08472 0.42650 0.66662 1.00000
  H7 H 0.17650 0.00989 0.84179 1.00000
  H8 H 0.16810 0.33472 0.15821 1.00000
  H9 H 0.22742 0.02926 0.37649 1.00000
  H10 H 0.65278 0.85093 0.62351 1.00000
  H11 H 0.60093 0.47742 0.69816 1.00000
  H12 H 0.77926 0.90278 0.30184 1.00000
  H13 H 0.52258 0.22074 0.12351 1.00000
  H14 H 0.09722 0.39907 0.87649 1.00000
  H15 H 0.14907 0.77258 0.80184 1.00000
  H16 H 0.97074 0.34722 0.19816 1.00000
  H17 H 0.14621 0.86626 0.08403 1.00000
  H18 H 0.78223 0.06218 0.91597 1.00000
  H19 H 0.81218 0.39621 0.77995 1.00000
  H20 H 0.61626 0.03223 0.22005 1.00000
  H21 H 0.60379 0.38374 0.41597 1.00000
  H22 H 0.96777 0.18782 0.58403 1.00000
  H23 H 0.93782 0.85379 0.72005 1.00000
  H24 H 0.13374 0.21777 0.27995 1.00000
  H25 H 0.17936 0.61887 0.14825 1.00000
  H26 H 0.47063 0.03112 0.85175 1.00000
  H27 H 0.78112 0.42936 0.06049 1.00000
  H28 H 0.36887 0.72063 0.93951 1.00000
  H29 H 0.57064 0.63113 0.35175 1.00000
  H30 H 0.27937 0.21888 0.64825 1.00000
  H31 H 0.96888 0.82064 0.43951 1.00000
  H32 H 0.38113 0.52937 0.56049 1.00000
  H33 H 0.36852 0.78406 0.31527 1.00000
  H34 H 0.46879 0.05325 0.68473 1.00000
  H35 H 0.80325 0.61852 0.08446 1.00000
  H36 H 0.53406 0.71879 0.91554 1.00000
  H37 H 0.38148 0.46594 0.18473 1.00000
  H38 H 0.28121 0.19675 0.81527 1.00000
  H39 H 0.94675 0.63148 0.41554 1.00000
  H40 H 0.21594 0.53121 0.58446 1.00000
  N1 N 0.24116 0.74861 0.27560 1.00000
  N2 N 0.47301 0.96556 0.72440 1.00000
  N3 N 0.71556 0.49116 0.99255 1.00000
  N4 N 0.49861 0.72301 0.00745 1.00000
  N5 N 0.50884 0.50139 0.22440 1.00000
  N6 N 0.27699 0.28444 0.77560 1.00000
  N7 N 0.03444 0.75884 0.50745 1.00000
  N8 N 0.25139 0.52699 0.49255 1.00000

获取直接链接