Sr4TiAl3GeBO14

Alexandria ALEX

Alex-ID: agm010371541 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr4TiAl3GeBO14

Alex-ID

agm010371541

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

334.10

Å³

晶胞参数 a

5.3139

晶胞参数 b

7.9276

晶胞参数 c

7.9314

α 角

89.49

β 角

89.44

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

Sr4TiAl3GeBO14

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0206

eV/atom

形成能

-3.2750

eV/atom

校正后总能量

-185.1992

原始总能量

-175.3671

电子结构

间接带隙

3.5182

直接带隙

3.7163

费米能级态密度

0.0000

总磁矩

0.0954

μB

其他信息

原型 ID

ABCD3E4F14_0_spg1

分解产物

SrAl2B2O7 Sr2B2O5 Sr2Al2GeO7 SrAl4O7 SrTiO3

计算时间

2024-04-06 18:18:33

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: agm010371541).

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 agm010371541
data_agm010371541
_cell_length_a     5.31394
_cell_length_b     7.92764
_cell_length_c     7.93136
_cell_angle_alpha  89.49475
_cell_angle_beta   89.44495
_cell_angle_gamma  89.93497
_cell_volume       334.09561
_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 0.50582 0.66709 0.85653 1.00000
  Sr2 Sr 0.49427 0.83821 0.32242 1.00000
  Sr3 Sr 0.51350 0.34579 0.17546 1.00000
  Sr4 Sr 0.48631 0.16668 0.64809 1.00000
  Ti1 Ti 0.03561 0.36104 0.86348 1.00000
  Al1 Al 0.99769 0.50442 0.48353 1.00000
  Al2 Al 0.99818 0.98328 0.00790 1.00000
  Al3 Al 0.96539 0.14328 0.35380 1.00000
  Ge1 Ge 0.96340 0.85442 0.64205 1.00000
  B1 B 0.04451 0.64595 0.14642 1.00000
  O1 O 0.15489 0.50883 0.01969 1.00000
  O2 O 0.82451 0.99881 0.50030 1.00000
  O3 O 0.80942 0.66281 0.58602 1.00000
  O4 O 0.17589 0.80785 0.08337 1.00000
  O5 O 0.81274 0.33315 0.41876 1.00000
  O6 O 0.18100 0.15249 0.91234 1.00000
  O7 O 0.18469 0.42672 0.65860 1.00000
  O8 O 0.81494 0.08183 0.16469 1.00000
  O9 O 0.16880 0.59592 0.31210 1.00000
  O10 O 0.80976 0.91230 0.83543 1.00000
  O11 O 0.28939 0.85508 0.64217 1.00000
  O12 O 0.77698 0.65002 0.14601 1.00000
  O13 O 0.29062 0.14090 0.35832 1.00000
  O14 O 0.70171 0.36313 0.86251 1.00000

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