Sr6Tm2Ga4O15

Alexandria ALEX

Alex-ID: agm009652000 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Sr6Tm2Ga4O15

Alex-ID

agm009652000

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

409.43

Å³

晶胞参数 a

9.3779

晶胞参数 b

9.3779

晶胞参数 c

7.8490

α 角

89.32

β 角

90.68

γ 角

143.62

组成

元素组成（原子分数）

组成信息

化学式

Sr6Tm2Ga4O15

6.00 · 22.2%

2.00 · 7.4%

4.00 · 14.8%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-3.0582

eV/atom

校正后总能量

-188.1405

原始总能量

-177.6061

电子结构

间接带隙

3.4320

直接带隙

3.4320

费米能级态密度

0.0000

总磁矩

-0.0079

μB

其他信息

原型 ID

A2B4C6D15_8_spg5

分解产物

SrTm2O4 Sr3Ga4O9 SrO

计算时间

2024-12-28 14:13:44

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: agm009652000).

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 agm009652000
data_agm009652000
_cell_length_a     9.37787
_cell_length_b     9.37787
_cell_length_c     7.84898
_cell_angle_alpha  89.32285
_cell_angle_beta   90.67715
_cell_angle_gamma  143.61622
_cell_volume       409.43258
_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 0.33028 0.68168 0.99827 1.00000
  Sr2 Sr 0.68168 0.33028 0.00173 1.00000
  Sr3 Sr 0.37946 0.69599 0.52860 1.00000
  Sr4 Sr 0.69599 0.37946 0.47140 1.00000
  Sr5 Sr 0.95736 0.95736 0.50000 1.00000
  Sr6 Sr 0.89729 0.89729 0.00000 1.00000
  Tm1 Tm 0.16380 0.84787 0.74614 1.00000
  Tm2 Tm 0.84787 0.16380 0.25386 1.00000
  Ga1 Ga 0.21291 0.82987 0.25942 1.00000
  Ga2 Ga 0.82987 0.21291 0.74058 1.00000
  Ga3 Ga 0.45112 0.47929 0.26386 1.00000
  Ga4 Ga 0.47929 0.45112 0.73614 1.00000
  O1 O 0.12236 0.84969 0.45731 1.00000
  O2 O 0.84969 0.12236 0.54269 1.00000
  O3 O 0.54540 0.06833 0.27335 1.00000
  O4 O 0.06833 0.54540 0.72665 1.00000
  O5 O 0.07322 0.53396 0.27893 1.00000
  O6 O 0.53396 0.07322 0.72107 1.00000
  O7 O 0.58481 0.77074 0.23313 1.00000
  O8 O 0.77074 0.58481 0.76687 1.00000
  O9 O 0.12319 0.21071 0.23102 1.00000
  O10 O 0.21071 0.12319 0.76898 1.00000
  O11 O 0.66123 0.51613 0.18219 1.00000
  O12 O 0.51613 0.66123 0.81781 1.00000
  O13 O 0.17694 0.84676 0.02799 1.00000
  O14 O 0.84676 0.17694 0.97201 1.00000
  O15 O 0.50143 0.50143 0.50000 1.00000

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