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Sr4TiAs4

Alexandria ALEX

Alex-ID: agm003283333 · 空间群: P-43n (#218)

Alexandria Database API

基础信息

化学式
Sr4TiAs4
Alex-ID
agm003283333
元素数
3
位点数
72
空间群
P-43n (#218)
晶系
cubic
体积
2,181.05
ų
晶胞参数 a
12.9685
Å
晶胞参数 b
12.9685
Å
晶胞参数 c
12.9685
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr4TiAs4
Sr
32.00 · 44.4%
Ti
8.00 · 11.1%
As
32.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1243
eV/atom
校正后总能量
-347.2489
eV
原始总能量
-347.2489
eV

电子结构

间接带隙
1.3480
eV
直接带隙
1.3480
eV
费米能级态密度
-0.0053
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_5_spg218

分解产物

Sr4TiAs4

计算时间

2022-05-07 22:50:37.389891

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: agm003283333).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003283333
data_agm003283333
_cell_length_a     12.96847
_cell_length_b     12.96847
_cell_length_c     12.96847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2181.05472
_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 0.14724 0.14724 0.14724 1.00000
  Sr2 Sr 0.35276 0.64724 0.35276 1.00000
  Sr3 Sr 0.64724 0.35276 0.35276 1.00000
  Sr4 Sr 0.35276 0.35276 0.64724 1.00000
  Sr5 Sr 0.14724 0.85276 0.85276 1.00000
  Sr6 Sr 0.85276 0.85276 0.14724 1.00000
  Sr7 Sr 0.85276 0.14724 0.85276 1.00000
  Sr8 Sr 0.64724 0.64724 0.64724 1.00000
  Sr9 Sr 0.90468 0.86265 0.64732 1.00000
  Sr10 Sr 0.90468 0.13735 0.35268 1.00000
  Sr11 Sr 0.86265 0.64732 0.90468 1.00000
  Sr12 Sr 0.13735 0.64732 0.09532 1.00000
  Sr13 Sr 0.64732 0.90468 0.86265 1.00000
  Sr14 Sr 0.35268 0.09532 0.86265 1.00000
  Sr15 Sr 0.59532 0.85268 0.36265 1.00000
  Sr16 Sr 0.59532 0.14732 0.63735 1.00000
  Sr17 Sr 0.40468 0.85268 0.63735 1.00000
  Sr18 Sr 0.14732 0.63735 0.59532 1.00000
  Sr19 Sr 0.63735 0.40468 0.85268 1.00000
  Sr20 Sr 0.63735 0.59532 0.14732 1.00000
  Sr21 Sr 0.85268 0.36265 0.59532 1.00000
  Sr22 Sr 0.36265 0.59532 0.85268 1.00000
  Sr23 Sr 0.85268 0.63735 0.40468 1.00000
  Sr24 Sr 0.14732 0.36265 0.40468 1.00000
  Sr25 Sr 0.36265 0.40468 0.14732 1.00000
  Sr26 Sr 0.35268 0.90468 0.13735 1.00000
  Sr27 Sr 0.64732 0.09532 0.13735 1.00000
  Sr28 Sr 0.86265 0.35268 0.09532 1.00000
  Sr29 Sr 0.13735 0.35268 0.90468 1.00000
  Sr30 Sr 0.09532 0.13735 0.64732 1.00000
  Sr31 Sr 0.09532 0.86265 0.35268 1.00000
  Sr32 Sr 0.40468 0.14732 0.36265 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.75000 0.00000 1.00000
  Ti4 Ti 0.50000 0.25000 0.00000 1.00000
  Ti5 Ti 0.00000 0.50000 0.25000 1.00000
  Ti6 Ti 0.00000 0.50000 0.75000 1.00000
  Ti7 Ti 0.25000 0.00000 0.50000 1.00000
  Ti8 Ti 0.50000 0.50000 0.50000 1.00000
  As1 As 0.60870 0.85550 0.11556 1.00000
  As2 As 0.64450 0.10870 0.38444 1.00000
  As3 As 0.89130 0.61556 0.64450 1.00000
  As4 As 0.10870 0.61556 0.35550 1.00000
  As5 As 0.61556 0.64450 0.89130 1.00000
  As6 As 0.38444 0.35550 0.89130 1.00000
  As7 As 0.85550 0.88444 0.39130 1.00000
  As8 As 0.85550 0.11556 0.60870 1.00000
  As9 As 0.14450 0.88444 0.60870 1.00000
  As10 As 0.39011 0.39011 0.39011 1.00000
  As11 As 0.60870 0.14450 0.88444 1.00000
  As12 As 0.64450 0.89130 0.61556 1.00000
  As13 As 0.88444 0.39130 0.85550 1.00000
  As14 As 0.39130 0.85550 0.88444 1.00000
  As15 As 0.88444 0.60870 0.14450 1.00000
  As16 As 0.11556 0.39130 0.14450 1.00000
  As17 As 0.39130 0.14450 0.11556 1.00000
  As18 As 0.38444 0.64450 0.10870 1.00000
  As19 As 0.61556 0.35550 0.10870 1.00000
  As20 As 0.89130 0.38444 0.35550 1.00000
  As21 As 0.10870 0.38444 0.64450 1.00000
  As22 As 0.35550 0.10870 0.61556 1.00000
  As23 As 0.35550 0.89130 0.38444 1.00000
  As24 As 0.14450 0.11556 0.39130 1.00000
  As25 As 0.10989 0.89011 0.10989 1.00000
  As26 As 0.10989 0.10989 0.89011 1.00000
  As27 As 0.89011 0.10989 0.10989 1.00000
  As28 As 0.60989 0.60989 0.39011 1.00000
  As29 As 0.39011 0.60989 0.60989 1.00000
  As30 As 0.60989 0.39011 0.60989 1.00000
  As31 As 0.89011 0.89011 0.89011 1.00000
  As32 As 0.11556 0.60870 0.85550 1.00000
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