Er8Sn21Os11

Alexandria ALEX

Alex-ID: agm009709595 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er8Sn21Os11

Alex-ID

agm009709595

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

896.64

Å³

晶胞参数 a

6.7267

晶胞参数 b

11.1840

晶胞参数 c

11.9514

α 角

90.05

β 角

85.84

γ 角

89.12

组成

元素组成（原子分数）

组成信息

化学式

Er8Sn21Os11

8.00 · 20.0%

21.00 · 52.5%

11.00 · 27.5%

能量与稳定性

凸包上方能量

0.2162

eV/atom

形成能

-0.1246

eV/atom

校正后总能量

-249.0745

原始总能量

-249.0745

电子结构

间接带隙

0.0000

直接带隙

0.0274

费米能级态密度

16.7148

总磁矩

0.0000

μB

其他信息

原型 ID

A8B11C21_0_spg21

分解产物

Er5(Sn3Os)6 ErSn2 Os

计算时间

2024-06-28 02:03:16.681330

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: agm009709595).

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 agm009709595
data_agm009709595
_cell_length_a     6.72674
_cell_length_b     11.18396
_cell_length_c     11.95139
_cell_angle_alpha  90.05429
_cell_angle_beta   85.83668
_cell_angle_gamma  89.11953
_cell_volume       896.64142
_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 0.65810 0.26305 0.02930 1.00000
  Er2 Er 0.82250 0.73359 0.97939 1.00000
  Er3 Er 0.33001 0.75522 0.47012 1.00000
  Er4 Er 0.16858 0.24727 0.53491 1.00000
  Er5 Er 0.65417 0.54262 0.23061 1.00000
  Er6 Er 0.85510 0.45866 0.76929 1.00000
  Er7 Er 0.24743 0.94545 0.71845 1.00000
  Er8 Er 0.30665 0.05232 0.28219 1.00000
  Sn1 Sn 0.50264 0.05015 0.50551 1.00000
  Sn2 Sn 0.98906 0.45674 0.01752 1.00000
  Sn3 Sn 0.99512 0.95403 0.49343 1.00000
  Sn4 Sn 0.49586 0.53870 0.98479 1.00000
  Sn5 Sn 0.50071 0.19907 0.75905 1.00000
  Sn6 Sn 0.47026 0.79290 0.19554 1.00000
  Sn7 Sn 0.99985 0.70920 0.68278 1.00000
  Sn8 Sn 0.98353 0.30644 0.25470 1.00000
  Sn9 Sn 0.50099 0.29562 0.31941 1.00000
  Sn10 Sn 0.51724 0.69539 0.75684 1.00000
  Sn11 Sn 0.01499 0.19574 0.81039 1.00000
  Sn12 Sn 0.99607 0.79027 0.25205 1.00000
  Sn13 Sn 0.84618 0.02779 0.19370 1.00000
  Sn14 Sn 0.76129 0.96374 0.78418 1.00000
  Sn15 Sn 0.17538 0.53132 0.30896 1.00000
  Sn16 Sn 0.33302 0.47119 0.69147 1.00000
  Sn17 Sn 0.74200 0.64980 0.47793 1.00000
  Sn18 Sn 0.75692 0.35470 0.52093 1.00000
  Sn19 Sn 0.21925 0.83731 0.96907 1.00000
  Sn20 Sn 0.21722 0.17106 0.03212 1.00000
  Sn21 Sn 0.54885 0.98780 0.01951 1.00000
  Os1 Os 0.84019 0.14257 0.38751 1.00000
  Os2 Os 0.64454 0.85370 0.60705 1.00000
  Os3 Os 0.16950 0.64225 0.10827 1.00000
  Os4 Os 0.31689 0.35649 0.89035 1.00000
  Os5 Os 0.67402 0.87272 0.37014 1.00000
  Os6 Os 0.81724 0.13664 0.62288 1.00000
  Os7 Os 0.16778 0.61844 0.86768 1.00000
  Os8 Os 0.31650 0.37733 0.13449 1.00000
  Os9 Os 0.06507 0.52019 0.53402 1.00000
  Os10 Os 0.43628 0.48387 0.46616 1.00000
  Os11 Os 0.94300 0.01870 0.96731 1.00000

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