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Na11B21(BrO18)2

Alexandria ALEX

Alex-ID: agm005247770 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Na11B21(BrO18)2
Alex-ID
agm005247770
元素数
4
位点数
140
空间群
C2/c (#15)
晶系
monoclinic
体积
1,729.17
ų
晶胞参数 a
9.1639
Å
晶胞参数 b
9.1639
Å
晶胞参数 c
24.4246
Å
α 角
80.22
°
β 角
80.22
°
γ 角
59.27
°

组成

元素组成（原子分数）
组成信息
化学式
Na11B21(BrO18)2
Na
22.00 · 15.7%
B
42.00 · 30.0%
Br
4.00 · 2.9%
O
72.00 · 51.4%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-2.6972
eV/atom
校正后总能量
-1,050.7635
eV
原始总能量
-1,000.1987
eV

电子结构

间接带隙
4.5992
eV
直接带隙
4.6106
eV
费米能级态密度
0.0000
总磁矩
0.0419
μB

其他信息

原型 ID

A2B11C21D36_1_spg15

分解产物

Na3B7O12 NaBr

计算时间

2023-04-28 01:34:35.807402

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: agm005247770).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005247770
data_agm005247770
_cell_length_a     9.16392
_cell_length_b     9.16392
_cell_length_c     24.42456
_cell_angle_alpha  80.22139
_cell_angle_beta   80.22139
_cell_angle_gamma  59.27325
_cell_volume       1729.17409
_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 0.28213 0.02525 0.65916 1.00000
  Na2 Na 0.97475 0.71787 0.84084 1.00000
  Na3 Na 0.71787 0.97475 0.34084 1.00000
  Na4 Na 0.02525 0.28213 0.15916 1.00000
  Na5 Na 0.01330 0.77877 0.65659 1.00000
  Na6 Na 0.22123 0.98670 0.84341 1.00000
  Na7 Na 0.98670 0.22123 0.34341 1.00000
  Na8 Na 0.77877 0.01330 0.15659 1.00000
  Na9 Na 0.32401 0.52273 0.49581 1.00000
  Na10 Na 0.47727 0.67599 0.00419 1.00000
  Na11 Na 0.67599 0.47727 0.50419 1.00000
  Na12 Na 0.52273 0.32401 0.99581 1.00000
  Na13 Na 0.89830 0.89891 0.48748 1.00000
  Na14 Na 0.10109 0.10170 0.01252 1.00000
  Na15 Na 0.10170 0.10109 0.51252 1.00000
  Na16 Na 0.89891 0.89830 0.98748 1.00000
  Na17 Na 0.52943 0.51993 0.65782 1.00000
  Na18 Na 0.48007 0.47057 0.84218 1.00000
  Na19 Na 0.47057 0.48007 0.34218 1.00000
  Na20 Na 0.51993 0.52943 0.15782 1.00000
  Na21 Na 0.50000 0.00000 0.50000 1.00000
  Na22 Na 0.00000 0.50000 0.00000 1.00000
  B1 B 0.88724 0.33203 0.60022 1.00000
  B2 B 0.66797 0.11276 0.89978 1.00000
  B3 B 0.11276 0.66797 0.39978 1.00000
  B4 B 0.33203 0.88724 0.10022 1.00000
  B5 B 0.68958 0.92111 0.59336 1.00000
  B6 B 0.07889 0.31042 0.90664 1.00000
  B7 B 0.31042 0.07889 0.40664 1.00000
  B8 B 0.92111 0.68958 0.09336 1.00000
  B9 B 0.13376 0.38947 0.57653 1.00000
  B10 B 0.61053 0.86624 0.92347 1.00000
  B11 B 0.86624 0.61053 0.42347 1.00000
  B12 B 0.38947 0.13376 0.07653 1.00000
  B13 B 0.44280 0.22144 0.60575 1.00000
  B14 B 0.77856 0.55720 0.89425 1.00000
  B15 B 0.55720 0.77856 0.39425 1.00000
  B16 B 0.22144 0.44280 0.10575 1.00000
  B17 B 0.84375 0.62609 0.56501 1.00000
  B18 B 0.37391 0.15625 0.93499 1.00000
  B19 B 0.15625 0.37391 0.43499 1.00000
  B20 B 0.62609 0.84375 0.06501 1.00000
  B21 B 0.08980 0.91020 0.75000 1.00000
  B22 B 0.91020 0.08980 0.25000 1.00000
  B23 B 0.25813 0.83205 0.41798 1.00000
  B24 B 0.16795 0.74187 0.08202 1.00000
  B25 B 0.74187 0.16795 0.58202 1.00000
  B26 B 0.83205 0.25813 0.91798 1.00000
  B27 B 0.25363 0.58600 0.74842 1.00000
  B28 B 0.41400 0.74637 0.75158 1.00000
  B29 B 0.74637 0.41400 0.25158 1.00000
  B30 B 0.58600 0.25363 0.24842 1.00000
  B31 B 0.65941 0.77629 0.69470 1.00000
  B32 B 0.22371 0.34059 0.80530 1.00000
  B33 B 0.34059 0.22371 0.30530 1.00000
  B34 B 0.77629 0.65941 0.19470 1.00000
  B35 B 0.87623 0.19278 0.70150 1.00000
  B36 B 0.80722 0.12377 0.79850 1.00000
  B37 B 0.12377 0.80722 0.29850 1.00000
  B38 B 0.19278 0.87623 0.20150 1.00000
  B39 B 0.67609 0.68748 0.79373 1.00000
  B40 B 0.31252 0.32391 0.70627 1.00000
  B41 B 0.32391 0.31252 0.20627 1.00000
  B42 B 0.68748 0.67609 0.29373 1.00000
  Br1 Br 0.32253 0.76637 0.56059 1.00000
  Br2 Br 0.23363 0.67747 0.93941 1.00000
  Br3 Br 0.67747 0.23363 0.43941 1.00000
  Br4 Br 0.76637 0.32253 0.06059 1.00000
  O1 O 0.76564 0.23436 0.75000 1.00000
  O2 O 0.23436 0.76564 0.25000 1.00000
  O3 O 0.30085 0.34626 0.57086 1.00000
  O4 O 0.65374 0.69915 0.92914 1.00000
  O5 O 0.69915 0.65374 0.42914 1.00000
  O6 O 0.34626 0.30085 0.07086 1.00000
  O7 O 0.73906 0.79739 0.55019 1.00000
  O8 O 0.20261 0.26094 0.94981 1.00000
  O9 O 0.26094 0.20261 0.44981 1.00000
  O10 O 0.79739 0.73906 0.05019 1.00000
  O11 O 0.73874 0.82140 0.64756 1.00000
  O12 O 0.17860 0.26126 0.85244 1.00000
  O13 O 0.26126 0.17860 0.35244 1.00000
  O14 O 0.82140 0.73874 0.14756 1.00000
  O15 O 0.82598 0.31994 0.65837 1.00000
  O16 O 0.68006 0.17402 0.84163 1.00000
  O17 O 0.17402 0.68006 0.34163 1.00000
  O18 O 0.31994 0.82598 0.15837 1.00000
  O19 O 0.40744 0.59256 0.75000 1.00000
  O20 O 0.59256 0.40744 0.25000 1.00000
  O21 O 0.51407 0.05011 0.58879 1.00000
  O22 O 0.94989 0.48593 0.91121 1.00000
  O23 O 0.48593 0.94989 0.41121 1.00000
  O24 O 0.05011 0.51407 0.08879 1.00000
  O25 O 0.50971 0.77563 0.69674 1.00000
  O26 O 0.22437 0.49029 0.80326 1.00000
  O27 O 0.49029 0.22437 0.30326 1.00000
  O28 O 0.77563 0.50971 0.19674 1.00000
  O29 O 0.10232 0.75171 0.74164 1.00000
  O30 O 0.24829 0.89768 0.75836 1.00000
  O31 O 0.89768 0.24829 0.25836 1.00000
  O32 O 0.75171 0.10232 0.24164 1.00000
  O33 O 0.21746 0.48476 0.42183 1.00000
  O34 O 0.51524 0.78254 0.07817 1.00000
  O35 O 0.78254 0.51524 0.57817 1.00000
  O36 O 0.48476 0.21746 0.92183 1.00000
  O37 O 0.01976 0.56400 0.56227 1.00000
  O38 O 0.43600 0.98024 0.93773 1.00000
  O39 O 0.98024 0.43600 0.43773 1.00000
  O40 O 0.56400 0.01976 0.06227 1.00000
  O41 O 0.80605 0.99714 0.57813 1.00000
  O42 O 0.00286 0.19395 0.92187 1.00000
  O43 O 0.19395 0.00286 0.42187 1.00000
  O44 O 0.99714 0.80605 0.07813 1.00000
  O45 O 0.42721 0.72109 0.40360 1.00000
  O46 O 0.27891 0.57279 0.09640 1.00000
  O47 O 0.57279 0.27891 0.59640 1.00000
  O48 O 0.72109 0.42721 0.90360 1.00000
  O49 O 0.01963 0.03617 0.69834 1.00000
  O50 O 0.96383 0.98037 0.80166 1.00000
  O51 O 0.98037 0.96383 0.30166 1.00000
  O52 O 0.03617 0.01963 0.19834 1.00000
  O53 O 0.07380 0.27628 0.59124 1.00000
  O54 O 0.72372 0.92620 0.90876 1.00000
  O55 O 0.92620 0.72372 0.40876 1.00000
  O56 O 0.27628 0.07380 0.09124 1.00000
  O57 O 0.28319 0.48821 0.69955 1.00000
  O58 O 0.51179 0.71681 0.80045 1.00000
  O59 O 0.71681 0.51179 0.30045 1.00000
  O60 O 0.48821 0.28319 0.19955 1.00000
  O61 O 0.74751 0.72372 0.74173 1.00000
  O62 O 0.27628 0.25249 0.75827 1.00000
  O63 O 0.25249 0.27628 0.25827 1.00000
  O64 O 0.72372 0.74751 0.24173 1.00000
  O65 O 0.14228 0.77202 0.43233 1.00000
  O66 O 0.22798 0.85772 0.06767 1.00000
  O67 O 0.85772 0.22798 0.56767 1.00000
  O68 O 0.77202 0.14228 0.93233 1.00000
  O69 O 0.37299 0.21986 0.66442 1.00000
  O70 O 0.78014 0.62701 0.83558 1.00000
  O71 O 0.62701 0.78014 0.33558 1.00000
  O72 O 0.21986 0.37299 0.16442 1.00000
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