Y7Er3Sc

Alexandria ALEX

Alex-ID: agm005972151 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y7Er3Sc

Alex-ID

agm005972151

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

698.99

Å³

晶胞参数 a

9.7555

晶胞参数 b

9.7555

晶胞参数 c

13.0464

α 角

100.70

β 角

100.70

γ 角

138.59

组成

元素组成（原子分数）

组成信息

化学式

Y7Er3Sc

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1489

eV/atom

形成能

0.1431

eV/atom

校正后总能量

-127.3747

原始总能量

-127.3747

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

37.3459

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C7_224_spg12

分解产物

YEr5 Y5Er Sc

计算时间

2023-08-12 22:39:00.938005

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: agm005972151).

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 agm005972151
data_agm005972151
_cell_length_a     9.75547
_cell_length_b     9.75547
_cell_length_c     13.04640
_cell_angle_alpha  100.69813
_cell_angle_beta   100.69813
_cell_angle_gamma  138.58819
_cell_volume       698.98509
_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
  Y1 Y 0.08554 0.91191 0.24981 1.00000
  Y2 Y 0.08809 0.91446 0.75019 1.00000
  Y3 Y 0.12244 0.44251 0.53130 1.00000
  Y4 Y 0.12288 0.44288 0.03134 1.00000
  Y5 Y 0.55712 0.87712 0.96866 1.00000
  Y6 Y 0.55749 0.87756 0.46870 1.00000
  Y7 Y 0.50150 0.50150 0.74996 1.00000
  Y8 Y 0.49850 0.49850 0.25004 1.00000
  Y9 Y 0.44288 0.12288 0.03134 1.00000
  Y10 Y 0.44251 0.12244 0.53130 1.00000
  Y11 Y 0.87712 0.55712 0.96866 1.00000
  Y12 Y 0.87756 0.55749 0.46870 1.00000
  Y13 Y 0.91191 0.08554 0.24981 1.00000
  Y14 Y 0.91446 0.08809 0.75019 1.00000
  Er1 Er 0.00005 0.50069 0.75009 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.49931 0.99995 0.24991 1.00000
  Er5 Er 0.50069 0.00005 0.75009 1.00000
  Er6 Er 0.99995 0.49931 0.24991 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000

获取直接链接