SrTeO3

Alexandria ALEX

Alex-ID: agm005223052 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SrTeO3

Alex-ID

agm005223052

元素数

位点数

120

空间群

C2/c (#15)

晶系

monoclinic

体积

2,266.21

Å³

晶胞参数 a

5.9859

晶胞参数 b

14.5650

晶胞参数 c

26.8446

α 角

93.89

β 角

96.40

γ 角

101.87

组成

元素组成（原子分数）

组成信息

化学式

SrTeO3

24.00 · 20.0%

72.00 · 60.0%

能量与稳定性

凸包上方能量

0.0147

eV/atom

形成能

-2.3798

eV/atom

校正后总能量

-758.5187

原始总能量

-707.9538

电子结构

间接带隙

3.4212

直接带隙

3.4723

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

ABC3_473_spg15

分解产物

SrTeO3

计算时间

2023-05-04 10:02:14.697467

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: agm005223052).

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 agm005223052
data_agm005223052
_cell_length_a     5.98587
_cell_length_b     14.56496
_cell_length_c     26.84458
_cell_angle_alpha  93.89462
_cell_angle_beta   96.39664
_cell_angle_gamma  101.86519
_cell_volume       2266.20576
_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 0.70111 0.56111 0.44478 1.00000
  Sr2 Sr 0.19532 0.93885 0.05521 1.00000
  Sr3 Sr 0.88049 0.32637 0.92267 1.00000
  Sr4 Sr 0.78518 0.35279 0.63972 1.00000
  Sr5 Sr 0.11719 0.54223 0.20975 1.00000
  Sr6 Sr 0.29253 0.14715 0.86033 1.00000
  Sr7 Sr 0.70747 0.85285 0.13967 1.00000
  Sr8 Sr 0.62646 0.44031 0.30279 1.00000
  Sr9 Sr 0.86526 0.95775 0.29019 1.00000
  Sr10 Sr 0.11951 0.67363 0.07733 1.00000
  Sr11 Sr 0.21482 0.64721 0.36028 1.00000
  Sr12 Sr 0.97954 0.74996 0.75001 1.00000
  Sr13 Sr 0.50000 0.50000 0.00000 1.00000
  Sr14 Sr 0.37354 0.55969 0.69721 1.00000
  Sr15 Sr 0.13147 0.17361 0.57740 1.00000
  Sr16 Sr 0.61643 0.94022 0.80281 1.00000
  Sr17 Sr 0.86853 0.82639 0.42260 1.00000
  Sr18 Sr 0.29889 0.43889 0.55522 1.00000
  Sr19 Sr 0.50000 0.00000 0.50000 1.00000
  Sr20 Sr 0.88281 0.45777 0.79025 1.00000
  Sr21 Sr 0.02046 0.25004 0.24999 1.00000
  Sr22 Sr 0.13474 0.04225 0.70981 1.00000
  Sr23 Sr 0.38357 0.05978 0.19719 1.00000
  Sr24 Sr 0.80468 0.06115 0.94479 1.00000
  Te1 Te 0.11601 0.40273 0.38600 1.00000
  Te2 Te 0.71800 0.68555 0.29255 1.00000
  Te3 Te 0.64398 0.29382 0.50167 1.00000
  Te4 Te 0.82757 0.09734 0.11397 1.00000
  Te5 Te 0.34848 0.20621 0.99840 1.00000
  Te6 Te 0.54651 0.84385 0.67507 1.00000
  Te7 Te 0.35602 0.70618 0.49833 1.00000
  Te8 Te 0.97578 0.88420 0.57256 1.00000
  Te9 Te 0.23999 0.81447 0.20738 1.00000
  Te10 Te 0.02422 0.11580 0.42744 1.00000
  Te11 Te 0.17243 0.90266 0.88603 1.00000
  Te12 Te 0.40930 0.41650 0.86200 1.00000
  Te13 Te 0.76001 0.18553 0.79262 1.00000
  Te14 Te 0.65152 0.79379 0.00160 1.00000
  Te15 Te 0.01904 0.61585 0.92741 1.00000
  Te16 Te 0.88399 0.59727 0.61400 1.00000
  Te17 Te 0.63077 0.08345 0.63803 1.00000
  Te18 Te 0.28200 0.31445 0.70745 1.00000
  Te19 Te 0.59070 0.58350 0.13800 1.00000
  Te20 Te 0.98096 0.38415 0.07259 1.00000
  Te21 Te 0.47230 0.34391 0.17505 1.00000
  Te22 Te 0.52770 0.65609 0.82495 1.00000
  Te23 Te 0.36923 0.91655 0.36197 1.00000
  Te24 Te 0.45349 0.15615 0.32493 1.00000
  O1 O 0.02596 0.89329 0.21297 1.00000
  O2 O 0.50282 0.70047 0.43929 1.00000
  O3 O 0.89624 0.65613 0.15491 1.00000
  O4 O 0.27942 0.90397 0.55803 1.00000
  O5 O 0.79935 0.67631 0.36206 1.00000
  O6 O 0.56036 0.33700 0.82586 1.00000
  O7 O 0.41959 0.60669 0.28698 1.00000
  O8 O 0.04847 0.69351 0.46854 1.00000
  O9 O 0.99060 0.99906 0.61206 1.00000
  O10 O 0.22314 0.08051 0.00999 1.00000
  O11 O 0.49718 0.29953 0.56071 1.00000
  O12 O 0.58498 0.84385 0.34500 1.00000
  O13 O 0.56098 0.00046 0.11013 1.00000
  O14 O 0.97140 0.35620 0.32141 1.00000
  O15 O 0.87928 0.50095 0.88795 1.00000
  O16 O 0.32814 0.22197 0.18766 1.00000
  O17 O 0.00940 0.00094 0.38794 1.00000
  O18 O 0.41838 0.27806 0.31233 1.00000
  O19 O 0.39115 0.48271 0.37355 1.00000
  O20 O 0.32816 0.87884 0.42676 1.00000
  O21 O 0.20065 0.32369 0.63794 1.00000
  O22 O 0.43902 0.99954 0.88987 1.00000
  O23 O 0.89764 0.16288 0.67415 1.00000
  O24 O 0.03502 0.01731 0.12646 1.00000
  O25 O 0.81229 0.90082 0.51048 1.00000
  O26 O 0.97404 0.10671 0.78703 1.00000
  O27 O 0.12072 0.49905 0.11205 1.00000
  O28 O 0.90085 0.59925 0.98947 1.00000
  O29 O 0.13692 0.20047 0.93936 1.00000
  O30 O 0.88343 0.59139 0.27447 1.00000
  O31 O 0.67184 0.12116 0.57324 1.00000
  O32 O 0.79392 0.14394 0.17853 1.00000
  O33 O 0.43964 0.66300 0.17414 1.00000
  O34 O 0.72058 0.09603 0.44197 1.00000
  O35 O 0.31730 0.59595 0.94196 1.00000
  O36 O 0.68270 0.40405 0.05804 1.00000
  O37 O 0.26097 0.82373 0.13786 1.00000
  O38 O 0.77686 0.91949 0.99001 1.00000
  O39 O 0.60885 0.51729 0.62645 1.00000
  O40 O 0.58041 0.39331 0.71302 1.00000
  O41 O 0.04979 0.50039 0.61016 1.00000
  O42 O 0.95021 0.49961 0.38984 1.00000
  O43 O 0.20608 0.85606 0.82147 1.00000
  O44 O 0.67934 0.59258 0.77912 1.00000
  O45 O 0.48233 0.09133 0.77456 1.00000
  O46 O 0.47754 0.37881 0.92679 1.00000
  O47 O 0.23479 0.62705 0.78534 1.00000
  O48 O 0.86308 0.79953 0.06064 1.00000
  O49 O 0.09915 0.40075 0.01053 1.00000
  O50 O 0.61359 0.19350 0.96861 1.00000
  O51 O 0.19261 0.09251 0.27911 1.00000
  O52 O 0.76521 0.37295 0.21466 1.00000
  O53 O 0.32216 0.87276 0.71469 1.00000
  O54 O 0.95153 0.30649 0.53146 1.00000
  O55 O 0.11657 0.40861 0.72553 1.00000
  O56 O 0.10376 0.34387 0.84509 1.00000
  O57 O 0.63272 0.41954 0.49010 1.00000
  O58 O 0.02860 0.64380 0.67859 1.00000
  O59 O 0.80739 0.90749 0.72089 1.00000
  O60 O 0.36728 0.58046 0.50990 1.00000
  O61 O 0.52246 0.62119 0.07321 1.00000
  O62 O 0.10236 0.83712 0.32585 1.00000
  O63 O 0.58162 0.72194 0.68767 1.00000
  O64 O 0.32066 0.40742 0.22088 1.00000
  O65 O 0.67186 0.77803 0.81234 1.00000
  O66 O 0.96498 0.98269 0.87354 1.00000
  O67 O 0.67784 0.12724 0.28531 1.00000
  O68 O 0.73903 0.17627 0.86214 1.00000
  O69 O 0.51767 0.90867 0.22544 1.00000
  O70 O 0.41502 0.15615 0.65500 1.00000
  O71 O 0.18771 0.09918 0.48952 1.00000
  O72 O 0.38641 0.80650 0.03139 1.00000

获取直接链接