Sr20P12Cl(O16F)3

Alexandria ALEX

Alex-ID: agm005249366 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr20P12Cl(O16F)3

Alex-ID

agm005249366

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,244.02

Å³

晶胞参数 a

7.3397

晶胞参数 b

9.8925

晶胞参数 c

17.1333

α 角

90.04

β 角

90.02

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Sr20P12Cl(O16F)3

20.00 · 23.8%

12.00 · 14.3%

1.00 · 1.2%

48.00 · 57.1%

3.00 · 3.6%

能量与稳定性

凸包上方能量

0.0029

eV/atom

形成能

-3.4052

eV/atom

校正后总能量

-628.2509

原始总能量

-594.5410

电子结构

间接带隙

5.1995

直接带隙

5.2095

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12D20E48_2_spg1

分解产物

Sr5P3ClO12 Sr5P3O12F

计算时间

2023-04-16 13:42:22.195249

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: agm005249366).

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 agm005249366
data_agm005249366
_cell_length_a     7.33972
_cell_length_b     9.89248
_cell_length_c     17.13332
_cell_angle_alpha  90.03800
_cell_angle_beta   90.01567
_cell_angle_gamma  90.02644
_cell_volume       1244.01688
_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
  Sr1 Sr 0.75538 0.26599 0.00583 1.00000
  Sr2 Sr 0.75471 0.38347 0.37370 1.00000
  Sr3 Sr 0.49720 0.49755 0.16740 1.00000
  Sr4 Sr 0.99997 0.50041 0.16647 1.00000
  Sr5 Sr 0.25450 0.63006 0.37992 1.00000
  Sr6 Sr 0.75339 0.74527 0.50573 1.00000
  Sr7 Sr 0.75194 0.85915 0.12899 1.00000
  Sr8 Sr 0.75065 0.87825 0.86486 1.00000
  Sr9 Sr 0.50410 0.00461 0.33282 1.00000
  Sr10 Sr 0.00182 0.00065 0.66738 1.00000
  Sr11 Sr 0.00495 0.99762 0.33709 1.00000
  Sr12 Sr 0.50019 0.00111 0.66559 1.00000
  Sr13 Sr 0.25011 0.11590 0.12397 1.00000
  Sr14 Sr 0.25064 0.12861 0.88036 1.00000
  Sr15 Sr 0.25360 0.25031 0.49489 1.00000
  Sr16 Sr 0.75547 0.36695 0.62007 1.00000
  Sr17 Sr 0.00821 0.49919 0.82826 1.00000
  Sr18 Sr 0.50533 0.49796 0.83530 1.00000
  Sr19 Sr 0.25569 0.61508 0.62499 1.00000
  Sr20 Sr 0.24929 0.76017 0.99596 1.00000
  P1 P 0.25142 0.33022 0.30068 1.00000
  P2 P 0.24912 0.38999 0.01589 1.00000
  P3 P 0.75337 0.71322 0.31765 1.00000
  P4 P 0.24903 0.78244 0.18670 1.00000
  P5 P 0.24932 0.83068 0.79758 1.00000
  P6 P 0.25425 0.88250 0.51541 1.00000
  P7 P 0.75341 0.11517 0.48486 1.00000
  P8 P 0.74991 0.16812 0.20030 1.00000
  P9 P 0.74912 0.21672 0.81566 1.00000
  P10 P 0.25536 0.28425 0.68381 1.00000
  P11 P 0.74835 0.62003 0.98377 1.00000
  P12 P 0.75456 0.66685 0.69767 1.00000
  Cl1 Cl 0.58847 0.00279 0.00044 1.00000
  O1 O 0.42323 0.31348 0.04330 1.00000
  O2 O 0.08030 0.30819 0.04414 1.00000
  O3 O 0.24267 0.32518 0.20961 1.00000
  O4 O 0.74668 0.31368 0.16534 1.00000
  O5 O 0.42726 0.40849 0.32434 1.00000
  O6 O 0.08422 0.41178 0.33073 1.00000
  O7 O 0.24514 0.52961 0.05824 1.00000
  O8 O 0.75348 0.59331 0.25853 1.00000
  O9 O 0.74323 0.59166 0.07339 1.00000
  O10 O 0.25246 0.64742 0.23382 1.00000
  O11 O 0.58363 0.70669 0.37160 1.00000
  O12 O 0.92613 0.71121 0.37016 1.00000
  O13 O 0.07631 0.78031 0.13402 1.00000
  O14 O 0.41937 0.78533 0.13268 1.00000
  O15 O 0.08386 0.79878 0.53961 1.00000
  O16 O 0.42685 0.80416 0.54252 1.00000
  O17 O 0.25342 0.82618 0.70656 1.00000
  O18 O 0.75422 0.81497 0.66669 1.00000
  O19 O 0.75077 0.85084 0.27276 1.00000
  O20 O 0.25740 0.90506 0.42546 1.00000
  O21 O 0.41925 0.91110 0.82581 1.00000
  O22 O 0.07640 0.91111 0.82235 1.00000
  O23 O 0.24755 0.90736 0.24194 1.00000
  O24 O 0.75280 0.97610 0.44181 1.00000
  O25 O 0.24900 0.02079 0.55947 1.00000
  O26 O 0.74398 0.09004 0.76147 1.00000
  O27 O 0.91095 0.08622 0.16464 1.00000
  O28 O 0.56960 0.09042 0.18391 1.00000
  O29 O 0.75284 0.09510 0.57505 1.00000
  O30 O 0.24759 0.15112 0.73262 1.00000
  O31 O 0.25214 0.18524 0.33606 1.00000
  O32 O 0.77193 0.17345 0.29101 1.00000
  O33 O 0.92534 0.19541 0.45880 1.00000
  O34 O 0.58247 0.19604 0.45784 1.00000
  O35 O 0.91363 0.20644 0.87291 1.00000
  O36 O 0.57180 0.23183 0.86464 1.00000
  O37 O 0.42859 0.27910 0.63141 1.00000
  O38 O 0.08576 0.28786 0.62920 1.00000
  O39 O 0.76793 0.34872 0.76630 1.00000
  O40 O 0.24756 0.40609 0.92557 1.00000
  O41 O 0.25904 0.41063 0.73803 1.00000
  O42 O 0.77584 0.48431 0.93819 1.00000
  O43 O 0.92780 0.58938 0.67069 1.00000
  O44 O 0.58524 0.58804 0.66780 1.00000
  O45 O 0.24790 0.68589 0.83298 1.00000
  O46 O 0.75185 0.66657 0.78894 1.00000
  O47 O 0.90737 0.71843 0.96427 1.00000
  O48 O 0.56760 0.68204 0.95329 1.00000
  F1 F 0.16641 0.00256 0.99996 1.00000
  F2 F 0.75969 0.49801 0.49966 1.00000
  F3 F 0.26412 0.49694 0.49988 1.00000

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