Sr2Dy19(RuI12)3

Alexandria ALEX

Alex-ID: agm009296153 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2Dy19(RuI12)3

Alex-ID

agm009296153

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,391.12

Å³

晶胞参数 a

9.8151

晶胞参数 b

9.8143

晶胞参数 c

26.0034

α 角

93.02

β 角

93.02

γ 角

106.60

组成

元素组成（原子分数）

组成信息

化学式

Sr2Dy19(RuI12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0083

eV/atom

形成能

-1.2435

eV/atom

校正后总能量

-249.0929

原始总能量

-249.0929

电子结构

间接带隙

0.0000

直接带隙

0.0119

费米能级态密度

24.5580

总磁矩

5.1568

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

Dy20Ru5I24 SrI2 DyI3 Dy

计算时间

2024-08-18 13:01:50.660298

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: agm009296153).

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 agm009296153
data_agm009296153
_cell_length_a     9.81511
_cell_length_b     9.81432
_cell_length_c     26.00343
_cell_angle_alpha  93.01802
_cell_angle_beta   93.02449
_cell_angle_gamma  106.60014
_cell_volume       2391.12313
_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 0.83873 0.83902 0.16708 1.00000
  Sr2 Sr 0.16127 0.16098 0.83292 1.00000
  Dy1 Dy 0.49764 0.42416 0.09850 1.00000
  Dy2 Dy 0.82147 0.74828 0.76240 1.00000
  Dy3 Dy 0.16500 0.09249 0.43260 1.00000
  Dy4 Dy 0.78774 0.58694 0.00617 1.00000
  Dy5 Dy 0.11436 0.91270 0.67200 1.00000
  Dy6 Dy 0.46000 0.25959 0.34129 1.00000
  Dy7 Dy 0.48971 0.76400 0.03093 1.00000
  Dy8 Dy 0.81638 0.08892 0.69572 1.00000
  Dy9 Dy 0.16031 0.43552 0.36595 1.00000
  Dy10 Dy 0.17853 0.25172 0.23760 1.00000
  Dy11 Dy 0.50236 0.57584 0.90150 1.00000
  Dy12 Dy 0.83500 0.90751 0.56740 1.00000
  Dy13 Dy 0.88564 0.08730 0.32800 1.00000
  Dy14 Dy 0.21226 0.41306 0.99383 1.00000
  Dy15 Dy 0.54000 0.74041 0.65871 1.00000
  Dy16 Dy 0.18362 0.91108 0.30428 1.00000
  Dy17 Dy 0.51029 0.23600 0.96907 1.00000
  Dy18 Dy 0.83969 0.56448 0.63405 1.00000
  Dy19 Dy 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.17338 0.17409 0.33552 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.82662 0.82591 0.66448 1.00000
  I1 I 0.49024 0.72204 0.14974 1.00000
  I2 I 0.81371 0.04579 0.81463 1.00000
  I3 I 0.17573 0.39812 0.48771 1.00000
  I4 I 0.82911 0.51704 0.12264 1.00000
  I5 I 0.15376 0.84044 0.78820 1.00000
  I6 I 0.50144 0.20211 0.46173 1.00000
  I7 I 0.82393 0.90461 0.04482 1.00000
  I8 I 0.15138 0.23118 0.71118 1.00000
  I9 I 0.49975 0.57785 0.38831 1.00000
  I10 I 0.18629 0.95421 0.18537 1.00000
  I11 I 0.50976 0.27796 0.85026 1.00000
  I12 I 0.82427 0.60188 0.51229 1.00000
  I13 I 0.84624 0.15956 0.21180 1.00000
  I14 I 0.17089 0.48296 0.87736 1.00000
  I15 I 0.49856 0.79789 0.53827 1.00000
  I16 I 0.84862 0.76882 0.28882 1.00000
  I17 I 0.17607 0.09539 0.95518 1.00000
  I18 I 0.50025 0.42215 0.61169 1.00000
  I19 I 0.17236 0.32042 0.10835 1.00000
  I20 I 0.49481 0.64237 0.77212 1.00000
  I21 I 0.83880 0.99208 0.44238 1.00000
  I22 I 0.52117 0.97449 0.31227 1.00000
  I23 I 0.84641 0.30131 0.97499 1.00000
  I24 I 0.17482 0.62762 0.63921 1.00000
  I25 I 0.17761 0.57263 0.26147 1.00000
  I26 I 0.49744 0.89496 0.92512 1.00000
  I27 I 0.82820 0.22521 0.59010 1.00000
  I28 I 0.50519 0.35763 0.22788 1.00000
  I29 I 0.82764 0.67958 0.89165 1.00000
  I30 I 0.16120 0.00792 0.55762 1.00000
  I31 I 0.15359 0.69869 0.02501 1.00000
  I32 I 0.47883 0.02551 0.68773 1.00000
  I33 I 0.82518 0.37238 0.36079 1.00000
  I34 I 0.50256 0.10504 0.07488 1.00000
  I35 I 0.82239 0.42737 0.73853 1.00000
  I36 I 0.17180 0.77479 0.40990 1.00000

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