Na13Sr7Se12Br(O24F)2

Alexandria ALEX

Alex-ID: agm010281024 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na13Sr7Se12Br(O24F)2

Alex-ID

agm010281024

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,298.51

Å³

晶胞参数 a

10.0782

晶胞参数 b

10.1421

晶胞参数 c

14.5941

α 角

92.28

β 角

88.86

γ 角

119.41

组成

元素组成（原子分数）

组成信息

化学式

Na13Sr7Se12Br(O24F)2

13.00 · 15.7%

7.00 · 8.4%

12.00 · 14.5%

1.00 · 1.2%

48.00 · 57.8%

2.00 · 2.4%

能量与稳定性

凸包上方能量

0.0133

eV/atom

形成能

-1.9998

eV/atom

校正后总能量

-479.3507

原始总能量

-445.6407

电子结构

间接带隙

3.0317

直接带隙

3.0317

费米能级态密度

0.0000

总磁矩

0.1895

μB

其他信息

原型 ID

AB2C7D12E13F48_1_spg1

分解产物

Na2SeO4 SrSeO4 Na6Se2BrO8F SrF2

计算时间

2024-10-02 15:27:06.754758

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: agm010281024).

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 agm010281024
data_agm010281024
_cell_length_a     10.07822
_cell_length_b     10.14215
_cell_length_c     14.59408
_cell_angle_alpha  92.27679
_cell_angle_beta   88.85623
_cell_angle_gamma  119.40617
_cell_volume       1298.51199
_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 0.70671 0.71795 0.11541 1.00000
  Na2 Na 0.70593 0.71894 0.61426 1.00000
  Na3 Na 0.28615 0.98939 0.13133 1.00000
  Na4 Na 0.26397 0.98565 0.62964 1.00000
  Na5 Na 0.31340 0.65617 0.01003 1.00000
  Na6 Na 0.31286 0.65955 0.51034 1.00000
  Na7 Na 0.35502 0.68561 0.23576 1.00000
  Na8 Na 0.35427 0.68688 0.74347 1.00000
  Na9 Na 0.01702 0.29389 0.12447 1.00000
  Na10 Na 0.65126 0.32885 0.24994 1.00000
  Na11 Na 0.66539 0.32833 0.75169 1.00000
  Na12 Na 0.67732 0.33748 0.49561 1.00000
  Na13 Na 0.69240 0.34836 0.99582 1.00000
  Sr1 Sr 0.98397 0.76148 0.38074 1.00000
  Sr2 Sr 0.99106 0.76241 0.87989 1.00000
  Sr3 Sr 0.01465 0.25809 0.62023 1.00000
  Sr4 Sr 0.76372 0.00862 0.35769 1.00000
  Sr5 Sr 0.77734 0.00946 0.86085 1.00000
  Sr6 Sr 0.25377 0.24411 0.38032 1.00000
  Sr7 Sr 0.25580 0.23794 0.88512 1.00000
  Se1 Se 0.36614 0.97615 0.37917 1.00000
  Se2 Se 0.37820 0.97635 0.88219 1.00000
  Se3 Se 0.60259 0.62783 0.37158 1.00000
  Se4 Se 0.59959 0.61976 0.87409 1.00000
  Se5 Se 0.97606 0.61817 0.13286 1.00000
  Se6 Se 0.96363 0.59721 0.62771 1.00000
  Se7 Se 0.02236 0.39697 0.36634 1.00000
  Se8 Se 0.03242 0.40566 0.87402 1.00000
  Se9 Se 0.38772 0.36308 0.12889 1.00000
  Se10 Se 0.38718 0.36895 0.62727 1.00000
  Se11 Se 0.64695 0.01976 0.11564 1.00000
  Se12 Se 0.63119 0.03105 0.61465 1.00000
  Br1 Br 0.97773 0.96547 0.69100 1.00000
  O1 O 0.70994 0.76823 0.44740 1.00000
  O2 O 0.71574 0.76457 0.94561 1.00000
  O3 O 0.61505 0.71741 0.27477 1.00000
  O4 O 0.60587 0.70148 0.77531 1.00000
  O5 O 0.53157 0.83226 0.10495 1.00000
  O6 O 0.52325 0.84286 0.61547 1.00000
  O7 O 0.47408 0.89596 0.35391 1.00000
  O8 O 0.48467 0.89591 0.85485 1.00000
  O9 O 0.24134 0.94363 0.29519 1.00000
  O10 O 0.25138 0.94082 0.79843 1.00000
  O11 O 0.25651 0.89124 0.47010 1.00000
  O12 O 0.27259 0.89544 0.97509 1.00000
  O13 O 0.42014 0.53377 0.40472 1.00000
  O14 O 0.41921 0.52961 0.91185 1.00000
  O15 O 0.16555 0.69260 0.13315 1.00000
  O16 O 0.15344 0.67840 0.63043 1.00000
  O17 O 0.31407 0.47899 0.13562 1.00000
  O18 O 0.30922 0.48238 0.63831 1.00000
  O19 O 0.09783 0.58228 0.35121 1.00000
  O20 O 0.12267 0.59018 0.85228 1.00000
  O21 O 0.91427 0.62812 0.02870 1.00000
  O22 O 0.92484 0.71795 0.20565 1.00000
  O23 O 0.90557 0.65268 0.53759 1.00000
  O24 O 0.88979 0.62904 0.72355 1.00000
  O25 O 0.07590 0.31121 0.28544 1.00000
  O26 O 0.09725 0.37514 0.46337 1.00000
  O27 O 0.07485 0.30655 0.79402 1.00000
  O28 O 0.09800 0.38015 0.97234 1.00000
  O29 O 0.88711 0.43492 0.15868 1.00000
  O30 O 0.88055 0.40705 0.61691 1.00000
  O31 O 0.68332 0.51782 0.36142 1.00000
  O32 O 0.67313 0.50405 0.86743 1.00000
  O33 O 0.83152 0.30568 0.37193 1.00000
  O34 O 0.84323 0.32775 0.87378 1.00000
  O35 O 0.56858 0.45167 0.09303 1.00000
  O36 O 0.56098 0.45766 0.58234 1.00000
  O37 O 0.72745 0.09950 0.01661 1.00000
  O38 O 0.75873 0.08243 0.52804 1.00000
  O39 O 0.79104 0.05287 0.18642 1.00000
  O40 O 0.73826 0.10403 0.70966 1.00000
  O41 O 0.55045 0.10343 0.15805 1.00000
  O42 O 0.52894 0.11842 0.60612 1.00000
  O43 O 0.47207 0.16426 0.39491 1.00000
  O44 O 0.48137 0.16528 0.89569 1.00000
  O45 O 0.38808 0.29289 0.23120 1.00000
  O46 O 0.27789 0.21344 0.05955 1.00000
  O47 O 0.39427 0.29839 0.72749 1.00000
  O48 O 0.26479 0.22400 0.55772 1.00000
  F1 F 0.00532 0.01496 0.38292 1.00000
  F2 F 0.01455 0.01507 0.91374 1.00000

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