NaB7H14C2(NO7)2

Alexandria ALEX

Alex-ID: agm005262502 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaB7H14C2(NO7)2

Alex-ID

agm005262502

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

742.17

Å³

晶胞参数 a

7.5764

晶胞参数 b

8.4185

晶胞参数 c

11.9982

α 角

93.53

β 角

96.28

γ 角

101.67

组成

元素组成（原子分数）

组成信息

化学式

NaB7H14C2(NO7)2

2.00 · 2.5%

14.00 · 17.5%

28.00 · 35.0%

4.00 · 5.0%

28.00 · 35.0%

能量与稳定性

凸包上方能量

0.0168

eV/atom

形成能

-1.7835

eV/atom

校正后总能量

-537.0521

原始总能量

-517.3880

电子结构

间接带隙

5.3924

直接带隙

5.3966

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D7E14F14_0_spg2

分解产物

B5H12NO12 H5NO H4C Na10B18H6O35 B3H4NO5 C

计算时间

2024-10-19 21:29:22

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: agm005262502).

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 agm005262502
data_agm005262502
_cell_length_a     7.57637
_cell_length_b     8.41846
_cell_length_c     11.99821
_cell_angle_alpha  93.52981
_cell_angle_beta   96.28236
_cell_angle_gamma  101.67436
_cell_volume       742.17073
_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 0.60751 0.75895 0.03632 1.00000
  Na2 Na 0.39249 0.24105 0.96368 1.00000
  B1 B 0.30867 0.87319 0.82284 1.00000
  B2 B 0.69133 0.12681 0.17716 1.00000
  B3 B 0.21502 0.63965 0.93898 1.00000
  B4 B 0.78498 0.36035 0.06102 1.00000
  B5 B 0.00522 0.81928 0.90160 1.00000
  B6 B 0.99478 0.18072 0.09840 1.00000
  B7 B 0.36752 0.88490 0.62209 1.00000
  B8 B 0.63248 0.11510 0.37791 1.00000
  B9 B 0.56020 0.09405 0.76810 1.00000
  B10 B 0.43980 0.90595 0.23190 1.00000
  B11 B 0.89528 0.21471 0.77816 1.00000
  B12 B 0.10472 0.78529 0.22184 1.00000
  B13 B 0.68057 0.38473 0.74082 1.00000
  B14 B 0.31943 0.61527 0.25918 1.00000
  H1 H 0.14524 0.43976 0.01501 1.00000
  H2 H 0.85476 0.56024 0.98499 1.00000
  H3 H 0.38263 0.88406 0.45603 1.00000
  H4 H 0.61737 0.11594 0.54397 1.00000
  H5 H 0.09457 0.09186 0.80692 1.00000
  H6 H 0.90543 0.90814 0.19308 1.00000
  H7 H 0.80628 0.94146 0.87363 1.00000
  H8 H 0.19372 0.05854 0.12637 1.00000
  H9 H 0.97433 0.78814 0.63241 1.00000
  H10 H 0.02567 0.21186 0.36759 1.00000
  H11 H 0.79850 0.86962 0.65139 1.00000
  H12 H 0.20150 0.13038 0.34861 1.00000
  H13 H 0.72890 0.61616 0.67685 1.00000
  H14 H 0.27110 0.38384 0.32315 1.00000
  H15 H 0.78917 0.62268 0.27662 1.00000
  H16 H 0.21083 0.37732 0.72338 1.00000
  H17 H 0.76242 0.42293 0.30652 1.00000
  H18 H 0.23758 0.57707 0.69348 1.00000
  H19 H 0.59515 0.51976 0.32113 1.00000
  H20 H 0.40485 0.48024 0.67887 1.00000
  H21 H 0.62266 0.72908 0.48482 1.00000
  H22 H 0.37734 0.27092 0.51518 1.00000
  H23 H 0.82736 0.84663 0.44933 1.00000
  H24 H 0.17264 0.15337 0.55067 1.00000
  H25 H 0.96957 0.60804 0.44904 1.00000
  H26 H 0.03043 0.39196 0.55096 1.00000
  H27 H 0.77658 0.48682 0.49877 1.00000
  H28 H 0.22342 0.51318 0.50123 1.00000
  C1 C 0.77106 0.74280 0.49568 1.00000
  C2 C 0.22894 0.25720 0.50432 1.00000
  C3 C 0.82188 0.58840 0.44841 1.00000
  C4 C 0.17812 0.41160 0.55159 1.00000
  N1 N 0.83524 0.76835 0.61737 1.00000
  N2 N 0.16476 0.23165 0.38263 1.00000
  N3 N 0.73819 0.53703 0.33028 1.00000
  N4 N 0.26181 0.46297 0.66972 1.00000
  O1 O 0.34544 0.73896 0.89220 1.00000
  O2 O 0.65456 0.26104 0.10780 1.00000
  O3 O 0.04300 0.67642 0.94433 1.00000
  O4 O 0.95700 0.32358 0.05567 1.00000
  O5 O 0.13104 0.91726 0.84946 1.00000
  O6 O 0.86896 0.08274 0.15054 1.00000
  O7 O 0.25268 0.50231 0.98417 1.00000
  O8 O 0.74732 0.49769 0.01583 1.00000
  O9 O 0.83803 0.84953 0.91611 1.00000
  O10 O 0.16197 0.15047 0.08389 1.00000
  O11 O 0.27446 0.80695 0.70263 1.00000
  O12 O 0.72554 0.19305 0.29737 1.00000
  O13 O 0.50768 0.01831 0.64970 1.00000
  O14 O 0.49232 0.98169 0.35030 1.00000
  O15 O 0.45204 0.01403 0.84693 1.00000
  O16 O 0.54796 0.98597 0.15307 1.00000
  O17 O 0.31421 0.82246 0.51170 1.00000
  O18 O 0.68579 0.17754 0.48830 1.00000
  O19 O 0.75993 0.08838 0.79762 1.00000
  O20 O 0.24007 0.91162 0.20238 1.00000
  O21 O 0.85937 0.36214 0.74594 1.00000
  O22 O 0.14063 0.63786 0.25406 1.00000
  O23 O 0.54517 0.26723 0.77085 1.00000
  O24 O 0.45483 0.73277 0.22915 1.00000
  O25 O 0.07485 0.20221 0.78761 1.00000
  O26 O 0.92515 0.79779 0.21239 1.00000
  O27 O 0.63494 0.52312 0.70403 1.00000
  O28 O 0.36506 0.47688 0.29597 1.00000

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