YAl6Si30(N15O)3

Alexandria ALEX

Alex-ID: agm005227965 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

YAl6Si30(N15O)3

Alex-ID

agm005227965

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

922.64

Å³

晶胞参数 a

7.8616

晶胞参数 b

7.8796

晶胞参数 c

17.1196

α 角

90.30

β 角

89.89

γ 角

119.54

组成

元素组成（原子分数）

组成信息

化学式

YAl6Si30(N15O)3

1.00 · 1.2%

6.00 · 7.1%

30.00 · 35.3%

45.00 · 52.9%

3.00 · 3.5%

能量与稳定性

凸包上方能量

0.0655

eV/atom

形成能

-1.4238

eV/atom

校正后总能量

-685.3889

原始总能量

-683.2820

电子结构

间接带隙

2.9649

直接带隙

2.9963

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6D30E45_1_spg1

分解产物

Si3N4 Y3Al5O12 AlN Y2O3

计算时间

2024-10-06 07:03:37

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: agm005227965).

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 agm005227965
data_agm005227965
_cell_length_a     7.86158
_cell_length_b     7.87963
_cell_length_c     17.11959
_cell_angle_alpha  90.29648
_cell_angle_beta   89.89069
_cell_angle_gamma  119.53928
_cell_volume       922.63809
_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
  Y1 Y 0.67581 0.34729 0.27154 1.00000
  Al1 Al 0.09611 0.51589 0.28319 1.00000
  Al2 Al 0.91673 0.43379 0.44999 1.00000
  Al3 Al 0.92499 0.43235 0.10729 1.00000
  Al4 Al 0.91435 0.74639 0.67954 1.00000
  Al5 Al 0.92367 0.75450 0.34949 1.00000
  Al6 Al 0.91342 0.74682 0.01242 1.00000
  Si1 Si 0.16958 0.24010 0.84826 1.00000
  Si2 Si 0.16886 0.24091 0.51963 1.00000
  Si3 Si 0.16955 0.24209 0.18176 1.00000
  Si4 Si 0.08181 0.51610 0.94488 1.00000
  Si5 Si 0.08775 0.51804 0.61611 1.00000
  Si6 Si 0.08914 0.82763 0.84608 1.00000
  Si7 Si 0.08963 0.82761 0.51425 1.00000
  Si8 Si 0.07845 0.82250 0.17970 1.00000
  Si9 Si 0.48554 0.56813 0.94427 1.00000
  Si10 Si 0.48910 0.56823 0.61335 1.00000
  Si11 Si 0.48605 0.58121 0.28053 1.00000
  Si12 Si 0.42845 0.91787 0.94341 1.00000
  Si13 Si 0.43207 0.91938 0.61259 1.00000
  Si14 Si 0.42621 0.91659 0.27915 1.00000
  Si15 Si 0.25398 0.16735 0.68271 1.00000
  Si16 Si 0.24669 0.17428 0.35164 1.00000
  Si17 Si 0.24783 0.16773 0.01426 1.00000
  Si18 Si 0.51557 0.08422 0.77879 1.00000
  Si19 Si 0.51407 0.08541 0.44924 1.00000
  Si20 Si 0.50744 0.08064 0.11042 1.00000
  Si21 Si 0.74447 0.90857 0.84759 1.00000
  Si22 Si 0.74581 0.91086 0.51660 1.00000
  Si23 Si 0.74709 0.91803 0.18006 1.00000
  Si24 Si 0.83724 0.08738 0.68204 1.00000
  Si25 Si 0.83096 0.08620 0.35080 1.00000
  Si26 Si 0.83481 0.08880 0.01148 1.00000
  Si27 Si 0.56931 0.48760 0.77795 1.00000
  Si28 Si 0.56385 0.48980 0.10950 1.00000
  Si29 Si 0.56293 0.48477 0.44806 1.00000
  Si30 Si 0.91507 0.43364 0.77570 1.00000
  N1 N 0.00736 0.01280 0.68091 1.00000
  N2 N 0.00343 0.01602 0.34719 1.00000
  N3 N 0.30950 0.31927 0.93229 1.00000
  N4 N 0.31746 0.31900 0.60087 1.00000
  N5 N 0.32409 0.32493 0.26637 1.00000
  N6 N 0.00419 0.67784 0.92554 1.00000
  N7 N 0.00448 0.67399 0.59354 1.00000
  N8 N 0.98229 0.66431 0.25847 1.00000
  N9 N 0.33054 0.66592 0.95817 1.00000
  N10 N 0.33574 0.66774 0.62794 1.00000
  N11 N 0.34770 0.68230 0.30375 1.00000
  N12 N 0.99728 0.99763 0.18301 1.00000
  N13 N 0.60830 0.65579 0.52166 1.00000
  N14 N 0.60887 0.65307 0.85403 1.00000
  N15 N 0.60759 0.65749 0.18915 1.00000
  N16 N 0.34769 0.96150 0.85384 1.00000
  N17 N 0.34736 0.95994 0.52301 1.00000
  N18 N 0.34367 0.96020 0.19016 1.00000
  N19 N 0.39272 0.04677 0.68850 1.00000
  N20 N 0.40237 0.06540 0.35300 1.00000
  N21 N 0.39169 0.04993 0.02003 1.00000
  N22 N 0.31910 0.31231 0.76807 1.00000
  N23 N 0.30870 0.31992 0.43533 1.00000
  N24 N 0.31488 0.31302 0.10043 1.00000
  N25 N 0.67695 0.98885 0.93208 1.00000
  N26 N 0.68255 0.99595 0.60059 1.00000
  N27 N 0.68099 0.01182 0.26435 1.00000
  N28 N 0.69045 0.00809 0.76677 1.00000
  N29 N 0.68835 0.01165 0.09906 1.00000
  N30 N 0.68290 0.00111 0.43452 1.00000
  N31 N 0.66897 0.33396 0.79710 1.00000
  N32 N 0.65313 0.33053 0.46733 1.00000
  N33 N 0.65646 0.33139 0.13674 1.00000
  N34 N 0.99789 0.99456 0.84723 1.00000
  N35 N 0.00258 0.01187 0.01368 1.00000
  N36 N 0.64403 0.58805 0.35333 1.00000
  N37 N 0.64407 0.60247 0.68903 1.00000
  N38 N 0.63986 0.60036 0.02114 1.00000
  N39 N 0.95581 0.34548 0.68788 1.00000
  N40 N 0.92537 0.33340 0.35103 1.00000
  N41 N 0.94994 0.34022 0.01185 1.00000
  N42 N 0.01030 0.67805 0.76613 1.00000
  N43 N 0.01214 0.68942 0.09819 1.00000
  N44 N 0.02095 0.69224 0.43260 1.00000
  N45 N 0.99841 0.99575 0.51596 1.00000
  O1 O 0.04422 0.38158 0.85151 1.00000
  O2 O 0.04742 0.37579 0.52886 1.00000
  O3 O 0.05156 0.37500 0.18817 1.00000

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