Er3Th9Si8(S8I)4

Alexandria ALEX

Alex-ID: agm010656456 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er3Th9Si8(S8I)4

Alex-ID

agm010656456

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,444.23

Å³

晶胞参数 a

8.5227

晶胞参数 b

13.8568

晶胞参数 c

15.4761

α 角

116.45

β 角

106.45

γ 角

102.12

组成

元素组成（原子分数）

组成信息

化学式

Er3Th9Si8(S8I)4

3.00 · 5.4%

9.00 · 16.1%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.1657

eV/atom

形成能

-1.6870

eV/atom

校正后总能量

-356.6260

原始总能量

-335.3953

电子结构

间接带隙

0.2577

直接带隙

0.3163

费米能级态密度

2.1169

总磁矩

0.8712

μB

其他信息

原型 ID

A3B4C8D9E32_2_spg1

分解产物

ErI3 ErSI SiS2 ThS2 Si

计算时间

2024-06-02 19:26:38.015129

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: agm010656456).

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 agm010656456
data_agm010656456
_cell_length_a     8.52268
_cell_length_b     13.85683
_cell_length_c     15.47606
_cell_angle_alpha  116.44710
_cell_angle_beta   106.44900
_cell_angle_gamma  102.12077
_cell_volume       1444.23231
_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
  Er1 Er 0.40945 0.82245 0.13484 1.00000
  Er2 Er 0.39876 0.41296 0.58086 1.00000
  Er3 Er 0.55520 0.17630 0.42974 1.00000
  Th1 Th 0.61892 0.64651 0.92206 1.00000
  Th2 Th 0.56926 0.07693 0.87973 1.00000
  Th3 Th 0.57775 0.58915 0.39415 1.00000
  Th4 Th 0.38920 0.83174 0.55252 1.00000
  Th5 Th 0.40820 0.33524 0.05122 1.00000
  Th6 Th 0.96236 0.06780 0.29780 1.00000
  Th7 Th 0.05650 0.58422 0.81310 1.00000
  Th8 Th 0.01158 0.94183 0.67549 1.00000
  Th9 Th 0.98673 0.40955 0.19172 1.00000
  Si1 Si 0.38951 0.14363 0.67311 1.00000
  Si2 Si 0.34386 0.62184 0.17474 1.00000
  Si3 Si 0.66497 0.70689 0.66273 1.00000
  Si4 Si 0.62875 0.17749 0.15050 1.00000
  Si5 Si 0.68823 0.94989 0.40417 1.00000
  Si6 Si 0.62037 0.35118 0.77030 1.00000
  Si7 Si 0.29064 0.27811 0.30703 1.00000
  Si8 Si 0.44706 0.86800 0.92544 1.00000
  S1 S 0.27398 0.17924 0.47745 1.00000
  S2 S 0.33571 0.60172 0.97406 1.00000
  S3 S 0.63768 0.10815 0.25111 1.00000
  S4 S 0.72383 0.62970 0.75473 1.00000
  S5 S 0.68800 0.85350 0.48912 1.00000
  S6 S 0.69961 0.33411 0.00654 1.00000
  S7 S 0.27823 0.86920 0.71770 1.00000
  S8 S 0.28839 0.35421 0.21181 1.00000
  S9 S 0.59570 0.07066 0.69655 1.00000
  S10 S 0.58348 0.57645 0.20653 1.00000
  S11 S 0.40234 0.60451 0.53795 1.00000
  S12 S 0.38241 0.10964 0.01731 1.00000
  S13 S 0.42349 0.93934 0.34810 1.00000
  S14 S 0.39993 0.41628 0.75726 1.00000
  S15 S 0.55182 0.38186 0.43565 1.00000
  S16 S 0.65912 0.87648 0.05890 1.00000
  S17 S 0.15352 0.95155 0.54117 1.00000
  S18 S 0.14193 0.44324 0.05861 1.00000
  S19 S 0.85736 0.69475 0.60021 1.00000
  S20 S 0.82698 0.15354 0.09261 1.00000
  S21 S 0.86075 0.12769 0.48678 1.00000
  S22 S 0.85145 0.52676 0.90921 1.00000
  S23 S 0.09657 0.31854 0.35985 1.00000
  S24 S 0.21138 0.82904 0.96100 1.00000
  S25 S 0.30756 0.16015 0.80725 1.00000
  S26 S 0.28590 0.63780 0.31693 1.00000
  S27 S 0.70235 0.88460 0.73798 1.00000
  S28 S 0.68754 0.36066 0.23870 1.00000
  S29 S 0.74074 0.85879 0.27045 1.00000
  S30 S 0.70663 0.35475 0.64836 1.00000
  S31 S 0.23077 0.09819 0.22382 1.00000
  S32 S 0.37216 0.68642 0.79459 1.00000
  I1 I 0.98041 0.62988 0.39984 1.00000
  I2 I 0.99907 0.14813 0.90000 1.00000
  I3 I 0.03168 0.43687 0.57869 1.00000
  I4 I 0.01421 0.80189 0.14195 1.00000

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