Sr6Mg(Te4O11)2

Alexandria ALEX

Alex-ID: agm005236985 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr6Mg(Te4O11)2

Alex-ID

agm005236985

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

663.96

Å³

晶胞参数 a

7.6832

晶胞参数 b

9.6288

晶胞参数 c

10.1221

α 角

99.87

β 角

108.41

γ 角

104.00

组成

元素组成（原子分数）

组成信息

化学式

Sr6Mg(Te4O11)2

6.00 · 16.2%

1.00 · 2.7%

8.00 · 21.6%

22.00 · 59.5%

能量与稳定性

凸包上方能量

0.0967

eV/atom

形成能

-2.2066

eV/atom

校正后总能量

-227.5906

原始总能量

-212.1402

电子结构

间接带隙

1.4997

直接带隙

1.5216

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8D22_0_spg1

分解产物

Mg2Te3O8 SrTeO3 Te

计算时间

2024-10-07 06:59:40

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: agm005236985).

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 agm005236985
data_agm005236985
_cell_length_a     7.68322
_cell_length_b     9.62885
_cell_length_c     10.12206
_cell_angle_alpha  99.86776
_cell_angle_beta   108.40859
_cell_angle_gamma  104.00399
_cell_volume       663.95814
_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 0.25610 0.02028 0.10810 1.00000
  Sr2 Sr 0.70342 0.91478 0.84437 1.00000
  Sr3 Sr 0.80303 0.10366 0.23851 1.00000
  Sr4 Sr 0.14694 0.87401 0.69496 1.00000
  Sr5 Sr 0.27582 0.49166 0.62099 1.00000
  Sr6 Sr 0.66801 0.42796 0.39130 1.00000
  Mg1 Mg 0.84805 0.05382 0.54929 1.00000
  Te1 Te 0.12330 0.39246 0.21923 1.00000
  Te2 Te 0.90529 0.59336 0.79104 1.00000
  Te3 Te 0.07273 0.26194 0.84588 1.00000
  Te4 Te 0.96908 0.81193 0.26280 1.00000
  Te5 Te 0.42255 0.69424 0.03564 1.00000
  Te6 Te 0.58982 0.28131 0.97236 1.00000
  Te7 Te 0.48720 0.77044 0.45162 1.00000
  Te8 Te 0.51103 0.15737 0.56218 1.00000
  O1 O 0.97137 0.58140 0.61656 1.00000
  O2 O 0.01049 0.39015 0.36154 1.00000
  O3 O 0.43556 0.56225 0.43068 1.00000
  O4 O 0.56033 0.36428 0.60749 1.00000
  O5 O 0.89732 0.23781 0.06587 1.00000
  O6 O 0.12912 0.77290 0.90247 1.00000
  O7 O 0.73263 0.13622 0.70389 1.00000
  O8 O 0.24331 0.90206 0.31403 1.00000
  O9 O 0.38249 0.79476 0.59787 1.00000
  O10 O 0.64482 0.14382 0.42977 1.00000
  O11 O 0.08228 0.23337 0.65685 1.00000
  O12 O 0.94927 0.96006 0.40846 1.00000
  O13 O 0.57164 0.24740 0.14611 1.00000
  O14 O 0.47788 0.67902 0.86451 1.00000
  O15 O 0.50976 0.90366 0.10399 1.00000
  O16 O 0.47323 0.08285 0.85762 1.00000
  O17 O 0.91166 0.90832 0.11159 1.00000
  O18 O 0.05737 0.06401 0.85886 1.00000
  O19 O 0.26439 0.26222 0.26435 1.00000
  O20 O 0.75204 0.85060 0.58789 1.00000
  O21 O 0.64488 0.66662 0.17383 1.00000
  O22 O 0.35748 0.35342 0.93082 1.00000

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