Sr13(MgSi10)2
Alexandria ALEXAlex-ID: agm005282530 · 空间群: Pbam (#55)
基础信息
化学式
Sr13(MgSi10)2
Alex-ID
agm005282530
元素数
3
位点数
140
空间群
Pbam (#55)
晶系
orthorhombic
体积
3,508.85
ų
晶胞参数 a
9.8445
Å
晶胞参数 b
15.2718
Å
晶胞参数 c
23.3389
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
Sr13(MgSi10)2
Sr
52.00 · 37.1%
Mg
8.00 · 5.7%
Si
80.00 · 57.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3991
eV/atom
校正后总能量
-590.3284
eV
原始总能量
-590.3284
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
41.2302
总磁矩
-0.0001
μB
其他信息
原型 ID
A2B13C20_2_spg55
分解产物
Sr13(MgSi10)2
计算时间
2023-05-01 06:02:31.346141
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: agm005282530).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005282530
data_agm005282530
_cell_length_a 9.84448
_cell_length_b 15.27183
_cell_length_c 23.33892
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3508.84685
_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 0.74858 0.00000 0.50000 1.00000
Sr2 Sr 0.25142 0.50000 0.00000 1.00000
Sr3 Sr 0.25142 0.00000 0.50000 1.00000
Sr4 Sr 0.74858 0.50000 0.00000 1.00000
Sr5 Sr 0.00000 0.65433 0.87575 1.00000
Sr6 Sr 0.00000 0.34567 0.12425 1.00000
Sr7 Sr 0.00000 0.15433 0.62425 1.00000
Sr8 Sr 0.00000 0.84567 0.37575 1.00000
Sr9 Sr 0.50000 0.54099 0.15713 1.00000
Sr10 Sr 0.50000 0.45901 0.84287 1.00000
Sr11 Sr 0.50000 0.04099 0.34287 1.00000
Sr12 Sr 0.50000 0.95901 0.65713 1.00000
Sr13 Sr 0.26301 0.77706 0.96388 1.00000
Sr14 Sr 0.26301 0.22294 0.03612 1.00000
Sr15 Sr 0.73699 0.27706 0.53612 1.00000
Sr16 Sr 0.73699 0.72294 0.46388 1.00000
Sr17 Sr 0.73699 0.22294 0.03612 1.00000
Sr18 Sr 0.73699 0.77706 0.96388 1.00000
Sr19 Sr 0.26301 0.72294 0.46388 1.00000
Sr20 Sr 0.26301 0.27706 0.53612 1.00000
Sr21 Sr 0.23702 0.71275 0.12454 1.00000
Sr22 Sr 0.23702 0.28725 0.87546 1.00000
Sr23 Sr 0.76298 0.21275 0.37546 1.00000
Sr24 Sr 0.76298 0.78725 0.62454 1.00000
Sr25 Sr 0.76298 0.28725 0.87546 1.00000
Sr26 Sr 0.76298 0.71275 0.12454 1.00000
Sr27 Sr 0.23702 0.78725 0.62454 1.00000
Sr28 Sr 0.23702 0.21275 0.37546 1.00000
Sr29 Sr 0.25043 0.97078 0.08511 1.00000
Sr30 Sr 0.25043 0.02922 0.91489 1.00000
Sr31 Sr 0.74957 0.47078 0.41489 1.00000
Sr32 Sr 0.74957 0.52922 0.58511 1.00000
Sr33 Sr 0.74957 0.02922 0.91489 1.00000
Sr34 Sr 0.74957 0.97078 0.08511 1.00000
Sr35 Sr 0.25043 0.52922 0.58511 1.00000
Sr36 Sr 0.25043 0.47078 0.41489 1.00000
Sr37 Sr 0.24966 0.64992 0.29471 1.00000
Sr38 Sr 0.24966 0.35008 0.70529 1.00000
Sr39 Sr 0.75034 0.14992 0.20529 1.00000
Sr40 Sr 0.75034 0.85008 0.79471 1.00000
Sr41 Sr 0.75034 0.35008 0.70529 1.00000
Sr42 Sr 0.75034 0.64992 0.29471 1.00000
Sr43 Sr 0.24966 0.85008 0.79471 1.00000
Sr44 Sr 0.24966 0.14992 0.20529 1.00000
Sr45 Sr 0.24957 0.39469 0.25537 1.00000
Sr46 Sr 0.24957 0.60531 0.74463 1.00000
Sr47 Sr 0.75043 0.89469 0.24463 1.00000
Sr48 Sr 0.75043 0.10531 0.75537 1.00000
Sr49 Sr 0.75043 0.60531 0.74463 1.00000
Sr50 Sr 0.75043 0.39469 0.25537 1.00000
Sr51 Sr 0.24957 0.10531 0.75537 1.00000
Sr52 Sr 0.24957 0.89469 0.24463 1.00000
Mg1 Mg 0.00000 0.07072 0.29096 1.00000
Mg2 Mg 0.00000 0.92928 0.70904 1.00000
Mg3 Mg 0.00000 0.57072 0.20904 1.00000
Mg4 Mg 0.00000 0.42928 0.79096 1.00000
Mg5 Mg 0.50000 0.28827 0.16603 1.00000
Mg6 Mg 0.50000 0.71173 0.83397 1.00000
Mg7 Mg 0.50000 0.78827 0.33397 1.00000
Mg8 Mg 0.50000 0.21173 0.66603 1.00000
Si1 Si 0.00000 0.55267 0.08674 1.00000
Si2 Si 0.00000 0.44733 0.91326 1.00000
Si3 Si 0.00000 0.05267 0.41326 1.00000
Si4 Si 0.00000 0.94733 0.58674 1.00000
Si5 Si 0.00000 0.66880 0.01821 1.00000
Si6 Si 0.00000 0.33120 0.98179 1.00000
Si7 Si 0.00000 0.16880 0.48179 1.00000
Si8 Si 0.00000 0.83120 0.51821 1.00000
Si9 Si 0.00000 0.81649 0.05633 1.00000
Si10 Si 0.00000 0.18351 0.94367 1.00000
Si11 Si 0.00000 0.31649 0.44367 1.00000
Si12 Si 0.00000 0.68351 0.55633 1.00000
Si13 Si 0.00000 0.85931 0.15384 1.00000
Si14 Si 0.00000 0.14069 0.84616 1.00000
Si15 Si 0.00000 0.35931 0.34616 1.00000
Si16 Si 0.00000 0.64069 0.65384 1.00000
Si17 Si 0.00000 0.25483 0.26960 1.00000
Si18 Si 0.00000 0.74517 0.73040 1.00000
Si19 Si 0.00000 0.75483 0.23040 1.00000
Si20 Si 0.00000 0.24517 0.76960 1.00000
Si21 Si 0.00000 0.01069 0.17935 1.00000
Si22 Si 0.00000 0.98931 0.82065 1.00000
Si23 Si 0.00000 0.51069 0.32065 1.00000
Si24 Si 0.00000 0.48931 0.67935 1.00000
Si25 Si 0.00000 0.12568 0.10881 1.00000
Si26 Si 0.00000 0.87432 0.89119 1.00000
Si27 Si 0.00000 0.62568 0.39119 1.00000
Si28 Si 0.00000 0.37432 0.60881 1.00000
Si29 Si 0.00000 0.92607 0.98614 1.00000
Si30 Si 0.00000 0.07393 0.01386 1.00000
Si31 Si 0.00000 0.42607 0.51386 1.00000
Si32 Si 0.00000 0.57393 0.48614 1.00000
Si33 Si 0.19842 0.51448 0.14237 1.00000
Si34 Si 0.19842 0.48552 0.85763 1.00000
Si35 Si 0.80158 0.01448 0.35763 1.00000
Si36 Si 0.80158 0.98552 0.64237 1.00000
Si37 Si 0.80158 0.48552 0.85763 1.00000
Si38 Si 0.80158 0.51448 0.14237 1.00000
Si39 Si 0.19842 0.98552 0.64237 1.00000
Si40 Si 0.19842 0.01448 0.35763 1.00000
Si41 Si 0.30126 0.37841 0.11928 1.00000
Si42 Si 0.30126 0.62159 0.88072 1.00000
Si43 Si 0.69874 0.87841 0.38072 1.00000
Si44 Si 0.69874 0.12159 0.61928 1.00000
Si45 Si 0.69874 0.62159 0.88072 1.00000
Si46 Si 0.69874 0.37841 0.11928 1.00000
Si47 Si 0.30126 0.12159 0.61928 1.00000
Si48 Si 0.30126 0.87841 0.38072 1.00000
Si49 Si 0.50000 0.61408 0.94104 1.00000
Si50 Si 0.50000 0.38592 0.05896 1.00000
Si51 Si 0.50000 0.11408 0.55896 1.00000
Si52 Si 0.50000 0.88592 0.44104 1.00000
Si53 Si 0.50000 0.66046 0.03868 1.00000
Si54 Si 0.50000 0.33954 0.96132 1.00000
Si55 Si 0.50000 0.16046 0.46132 1.00000
Si56 Si 0.50000 0.83954 0.53868 1.00000
Si57 Si 0.50000 0.81647 0.05629 1.00000
Si58 Si 0.50000 0.18353 0.94371 1.00000
Si59 Si 0.50000 0.31647 0.44371 1.00000
Si60 Si 0.50000 0.68353 0.55629 1.00000
Si61 Si 0.50000 0.85855 0.15333 1.00000
Si62 Si 0.50000 0.14145 0.84667 1.00000
Si63 Si 0.50000 0.35855 0.34667 1.00000
Si64 Si 0.50000 0.64145 0.65333 1.00000
Si65 Si 0.50000 0.24095 0.28113 1.00000
Si66 Si 0.50000 0.75905 0.71887 1.00000
Si67 Si 0.50000 0.74095 0.21887 1.00000
Si68 Si 0.50000 0.25905 0.78113 1.00000
Si69 Si 0.50000 0.99438 0.81421 1.00000
Si70 Si 0.50000 0.00562 0.18579 1.00000
Si71 Si 0.50000 0.49438 0.68579 1.00000
Si72 Si 0.50000 0.50562 0.31421 1.00000
Si73 Si 0.50000 0.88136 0.88616 1.00000
Si74 Si 0.50000 0.11864 0.11384 1.00000
Si75 Si 0.50000 0.38136 0.61384 1.00000
Si76 Si 0.50000 0.61864 0.38616 1.00000
Si77 Si 0.50000 0.92639 0.98485 1.00000
Si78 Si 0.50000 0.07361 0.01515 1.00000
Si79 Si 0.50000 0.42639 0.51515 1.00000
Si80 Si 0.50000 0.57361 0.48485 1.00000
