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Sr20As12I3O48F

Alexandria ALEX

Alex-ID: agm010962016 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Sr20As12I3O48F
Alex-ID
agm010962016
元素数
5
位点数
84
空间群
P-3 (#147)
晶系
trigonal
体积
1,429.23
ų
晶胞参数 a
10.6259
Å
晶胞参数 b
10.6259
Å
晶胞参数 c
14.6165
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr20As12I3O48F
Sr
20.00 · 23.8%
As
12.00 · 14.3%
I
3.00 · 3.6%
O
48.00 · 57.1%
F
1.00 · 1.2%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-2.6949
eV/atom
校正后总能量
-560.0177
eV
原始总能量
-526.3078
eV

电子结构

间接带隙
3.1449
eV
直接带隙
3.1530
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12D20E48_1_spg147

分解产物

Sr5As3IO12 Sr5As3O12F

计算时间

2024-12-02 14:54:30.374895

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: agm010962016).

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 agm010962016
data_agm010962016
_cell_length_a     10.62586
_cell_length_b     10.62586
_cell_length_c     14.61650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1429.23093
_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 0.33333 0.66667 0.49840 1.00000
  Sr2 Sr 0.33333 0.66667 0.99594 1.00000
  Sr3 Sr 0.66667 0.33333 0.74937 1.00000
  Sr4 Sr 0.66667 0.33333 0.24781 1.00000
  Sr5 Sr 0.66667 0.33333 0.50160 1.00000
  Sr6 Sr 0.66667 0.33333 0.00406 1.00000
  Sr7 Sr 0.33333 0.66667 0.25063 1.00000
  Sr8 Sr 0.33333 0.66667 0.75219 1.00000
  Sr9 Sr 0.27425 0.01250 0.37554 1.00000
  Sr10 Sr 0.26351 0.01559 0.88235 1.00000
  Sr11 Sr 0.73824 0.72575 0.37554 1.00000
  Sr12 Sr 0.75208 0.73649 0.88235 1.00000
  Sr13 Sr 0.98750 0.26176 0.37554 1.00000
  Sr14 Sr 0.98441 0.24792 0.88235 1.00000
  Sr15 Sr 0.72575 0.98750 0.62446 1.00000
  Sr16 Sr 0.73649 0.98441 0.11765 1.00000
  Sr17 Sr 0.26176 0.27425 0.62446 1.00000
  Sr18 Sr 0.24792 0.26351 0.11765 1.00000
  Sr19 Sr 0.01250 0.73824 0.62446 1.00000
  Sr20 Sr 0.01559 0.75208 0.11765 1.00000
  As1 As 0.96560 0.58909 0.37307 1.00000
  As2 As 0.96653 0.58592 0.87377 1.00000
  As3 As 0.62350 0.03440 0.37307 1.00000
  As4 As 0.61939 0.03347 0.87377 1.00000
  As5 As 0.41091 0.37650 0.37307 1.00000
  As6 As 0.41408 0.38061 0.87377 1.00000
  As7 As 0.03440 0.41091 0.62693 1.00000
  As8 As 0.03347 0.41408 0.12623 1.00000
  As9 As 0.37650 0.96560 0.62693 1.00000
  As10 As 0.38061 0.96653 0.12623 1.00000
  As11 As 0.58909 0.62350 0.62693 1.00000
  As12 As 0.58592 0.61939 0.12623 1.00000
  I1 I 0.00000 0.00000 0.75807 1.00000
  I2 I 0.00000 0.00000 0.24193 1.00000
  I3 I 0.00000 0.00000 0.50000 1.00000
  O1 O 0.14855 0.64790 0.37523 1.00000
  O2 O 0.14982 0.64822 0.87474 1.00000
  O3 O 0.49935 0.85145 0.37523 1.00000
  O4 O 0.49840 0.85018 0.87474 1.00000
  O5 O 0.35210 0.50065 0.37523 1.00000
  O6 O 0.35178 0.50160 0.87474 1.00000
  O7 O 0.85145 0.35210 0.62477 1.00000
  O8 O 0.85018 0.35178 0.12526 1.00000
  O9 O 0.50065 0.14855 0.62477 1.00000
  O10 O 0.50160 0.14982 0.12526 1.00000
  O11 O 0.64790 0.49935 0.62477 1.00000
  O12 O 0.64822 0.49840 0.12526 1.00000
  O13 O 0.90558 0.64064 0.46790 1.00000
  O14 O 0.91416 0.65372 0.96441 1.00000
  O15 O 0.73506 0.09442 0.46790 1.00000
  O16 O 0.73956 0.08584 0.96441 1.00000
  O17 O 0.35936 0.26494 0.46790 1.00000
  O18 O 0.34628 0.26044 0.96441 1.00000
  O19 O 0.09036 0.35609 0.72191 1.00000
  O20 O 0.09708 0.37176 0.22292 1.00000
  O21 O 0.26572 0.90964 0.72191 1.00000
  O22 O 0.27468 0.90292 0.22292 1.00000
  O23 O 0.64391 0.73428 0.72191 1.00000
  O24 O 0.62824 0.72532 0.22292 1.00000
  O25 O 0.09442 0.35936 0.53210 1.00000
  O26 O 0.08584 0.34628 0.03559 1.00000
  O27 O 0.26494 0.90558 0.53210 1.00000
  O28 O 0.26044 0.91416 0.03559 1.00000
  O29 O 0.64064 0.73506 0.53210 1.00000
  O30 O 0.65372 0.73956 0.03559 1.00000
  O31 O 0.90964 0.64391 0.27809 1.00000
  O32 O 0.90292 0.62824 0.77708 1.00000
  O33 O 0.73428 0.09036 0.27809 1.00000
  O34 O 0.72532 0.09708 0.77708 1.00000
  O35 O 0.35609 0.26572 0.27809 1.00000
  O36 O 0.37176 0.27468 0.77708 1.00000
  O37 O 0.86287 0.40030 0.37348 1.00000
  O38 O 0.86568 0.39798 0.88195 1.00000
  O39 O 0.53742 0.13713 0.37348 1.00000
  O40 O 0.53230 0.13432 0.88195 1.00000
  O41 O 0.59970 0.46258 0.37348 1.00000
  O42 O 0.60202 0.46770 0.88195 1.00000
  O43 O 0.13713 0.59970 0.62652 1.00000
  O44 O 0.13432 0.60202 0.11805 1.00000
  O45 O 0.46258 0.86287 0.62652 1.00000
  O46 O 0.46770 0.86568 0.11805 1.00000
  O47 O 0.40030 0.53742 0.62652 1.00000
  O48 O 0.39798 0.53230 0.11805 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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