Sr6MnCu2(SiSe4)4

Alexandria ALEX

Alex-ID: agm010918643 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

Sr6MnCu2(SiSe4)4

Alex-ID

agm010918643

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

1,549.20

Å³

晶胞参数 a

12.6255

晶胞参数 b

12.6255

晶胞参数 c

12.6255

α 角

109.30

β 角

109.30

γ 角

109.82

组成

元素组成（原子分数）

组成信息

化学式

Sr6MnCu2(SiSe4)4

12.00 · 20.7%

2.00 · 3.4%

4.00 · 6.9%

8.00 · 13.8%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1038

eV/atom

校正后总能量

-274.1031

原始总能量

-274.1031

电子结构

间接带隙

0.9018

直接带隙

0.9337

费米能级态密度

-0.1676

总磁矩

9.7968

μB

其他信息

原型 ID

AB2C4D6E16_6_spg122

分解产物

Mn2CuSe4 Sr2SiSe4 Cu3SiSe4 MnSi SiSe2

计算时间

2025-01-01 08:54:01

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: agm010918643).

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 agm010918643
data_agm010918643
_cell_length_a     12.62545
_cell_length_b     12.62545
_cell_length_c     12.62545
_cell_angle_alpha  109.29631
_cell_angle_beta   109.29631
_cell_angle_gamma  109.82161
_cell_volume       1549.19674
_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 0.89077 0.39077 0.50000 1.00000
  Sr2 Sr 0.12500 0.88941 0.26441 1.00000
  Sr3 Sr 0.11059 0.37500 0.23559 1.00000
  Sr4 Sr 0.12500 0.60313 0.97813 1.00000
  Sr5 Sr 0.13941 0.87500 0.76441 1.00000
  Sr6 Sr 0.60923 0.10923 0.50000 1.00000
  Sr7 Sr 0.39687 0.37500 0.52187 1.00000
  Sr8 Sr 0.62500 0.86059 0.73559 1.00000
  Sr9 Sr 0.35923 0.35923 0.00000 1.00000
  Sr10 Sr 0.85313 0.87500 0.47813 1.00000
  Sr11 Sr 0.64077 0.64077 0.00000 1.00000
  Sr12 Sr 0.62500 0.14687 0.02187 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.12500 0.25185 0.62685 1.00000
  Cu2 Cu 0.50185 0.87500 0.12685 1.00000
  Cu3 Cu 0.62500 0.49815 0.37315 1.00000
  Cu4 Cu 0.74815 0.37500 0.87315 1.00000
  Si1 Si 0.87722 0.08067 0.25400 1.00000
  Si2 Si 0.87322 0.57668 0.24600 1.00000
  Si3 Si 0.91933 0.17332 0.79655 1.00000
  Si4 Si 0.37678 0.12278 0.20345 1.00000
  Si5 Si 0.37278 0.12678 0.70345 1.00000
  Si6 Si 0.42332 0.66933 0.29655 1.00000
  Si7 Si 0.33067 0.62722 0.75400 1.00000
  Si8 Si 0.82668 0.62322 0.74600 1.00000
  Se1 Se 0.87625 0.89901 0.24662 1.00000
  Se2 Se 0.18506 0.11050 0.70224 1.00000
  Se3 Se 0.04622 0.76752 0.43645 1.00000
  Se4 Se 0.90860 0.17315 0.61056 1.00000
  Se5 Se 0.87963 0.40239 0.25338 1.00000
  Se6 Se 0.91893 0.98248 0.77870 1.00000
  Se7 Se 0.88950 0.59174 0.07456 1.00000
  Se8 Se 0.01752 0.79622 0.93645 1.00000
  Se9 Se 0.06494 0.26718 0.42544 1.00000
  Se10 Se 0.39023 0.95378 0.72130 1.00000
  Se11 Se 0.23248 0.66893 0.27870 1.00000
  Se12 Se 0.33107 0.60977 0.56355 1.00000
  Se13 Se 0.36050 0.93506 0.20224 1.00000
  Se14 Se 0.37037 0.12375 0.02276 1.00000
  Se15 Se 0.10099 0.34761 0.97724 1.00000
  Se16 Se 0.14901 0.62625 0.74662 1.00000
  Se17 Se 0.20378 0.14023 0.22130 1.00000
  Se18 Se 0.40826 0.48282 0.29776 1.00000
  Se19 Se 0.59761 0.85099 0.47724 1.00000
  Se20 Se 0.37375 0.12037 0.52276 1.00000
  Se21 Se 0.42315 0.65860 0.11056 1.00000
  Se22 Se 0.70195 0.09140 0.26455 1.00000
  Se23 Se 0.51718 0.81494 0.92544 1.00000
  Se24 Se 0.34140 0.45195 0.76455 1.00000
  Se25 Se 0.56260 0.29805 0.38944 1.00000
  Se26 Se 0.68740 0.57685 0.23545 1.00000
  Se27 Se 0.82685 0.43740 0.73545 1.00000
  Se28 Se 0.84174 0.63950 0.57456 1.00000
  Se29 Se 0.85977 0.08107 0.06355 1.00000
  Se30 Se 0.54805 0.31260 0.88944 1.00000
  Se31 Se 0.65239 0.62963 0.75338 1.00000
  Se32 Se 0.73282 0.15826 0.79776 1.00000

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