SrYbAl2Si2N5O2

Alexandria ALEX

Alex-ID: agm005247607 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrYbAl2Si2N5O2

Alex-ID

agm005247607

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

322.49

Å³

晶胞参数 a

6.0566

晶胞参数 b

6.1193

晶胞参数 c

10.0219

α 角

90.39

β 角

89.51

γ 角

119.74

组成

元素组成（原子分数）

组成信息

化学式

SrYbAl2Si2N5O2

2.00 · 7.7%

4.00 · 15.4%

10.00 · 38.5%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1023

eV/atom

形成能

-1.9201

eV/atom

校正后总能量

-192.3853

原始总能量

-189.5761

电子结构

间接带隙

0.0000

直接带隙

0.0165

费米能级态密度

24.3807

总磁矩

2.1133

μB

其他信息

原型 ID

ABC2D2E2F5_2_spg1

分解产物

SrN6 Sr2SiO4 Sr2Si5N8 SrSi2(NO)2 AlN YbO

计算时间

2023-05-10 17:20:55.102211

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: agm005247607).

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 agm005247607
data_agm005247607
_cell_length_a     6.05655
_cell_length_b     6.11928
_cell_length_c     10.02195
_cell_angle_alpha  90.39454
_cell_angle_beta   89.51007
_cell_angle_gamma  119.74076
_cell_volume       322.49213
_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 0.67052 0.33279 0.23209 1.00000
  Sr2 Sr 0.32944 0.66756 0.75990 1.00000
  Yb1 Yb 0.67153 0.33346 0.86785 1.00000
  Yb2 Yb 0.33467 0.66573 0.36704 1.00000
  Al1 Al 0.81826 0.14992 0.55987 1.00000
  Al2 Al 0.84326 0.66518 0.55981 1.00000
  Al3 Al 0.32696 0.17753 0.56265 1.00000
  Al4 Al 0.17746 0.33910 0.06368 1.00000
  Si1 Si 0.99622 0.99435 0.80037 1.00000
  Si2 Si 0.00816 0.00413 0.29704 1.00000
  Si3 Si 0.66412 0.85149 0.06371 1.00000
  Si4 Si 0.15740 0.81364 0.06171 1.00000
  N1 N 0.80281 0.10436 0.74219 1.00000
  N2 N 0.99571 0.99395 0.47717 1.00000
  N3 N 0.89519 0.69610 0.74078 1.00000
  N4 N 0.70281 0.88935 0.23353 1.00000
  N5 N 0.30028 0.20175 0.74651 1.00000
  N6 N 0.20683 0.30509 0.24346 1.00000
  N7 N 0.47653 0.97600 0.01117 1.00000
  N8 N 0.01636 0.50768 0.00825 1.00000
  N9 N 0.12046 0.81308 0.23382 1.00000
  N10 N 0.99062 0.98580 0.98808 1.00000
  O1 O 0.96915 0.46959 0.50157 1.00000
  O2 O 0.49359 0.01851 0.50833 1.00000
  O3 O 0.51674 0.49935 0.51002 1.00000
  O4 O 0.51494 0.54453 0.01351 1.00000

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