Er13Sc3O24

Alexandria ALEX

Alex-ID: agm008409879 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er13Sc3O24

Alex-ID

agm008409879

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

567.82

Å³

晶胞参数 a

9.0114

晶胞参数 b

9.0326

晶胞参数 c

9.0343

α 角

109.46

β 角

109.43

γ 角

109.28

组成

元素组成（原子分数）

组成信息

化学式

Er13Sc3O24

13.00 · 32.5%

3.00 · 7.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0136

eV/atom

形成能

-4.0334

eV/atom

校正后总能量

-358.6459

原始总能量

-341.7909

电子结构

间接带隙

3.9925

直接带隙

3.9925

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B13C24_2_spg1

分解产物

Er3ScO6 Er2O3

计算时间

2025-02-25 11:09:15

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: agm008409879).

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 agm008409879
data_agm008409879
_cell_length_a     9.01140
_cell_length_b     9.03261
_cell_length_c     9.03427
_cell_angle_alpha  109.45665
_cell_angle_beta   109.42693
_cell_angle_gamma  109.27937
_cell_volume       567.82196
_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 0.03029 0.77869 0.74971 1.00000
  Er2 Er 0.50115 0.00120 0.00305 1.00000
  Er3 Er 0.21439 0.25157 0.96889 1.00000
  Er4 Er 0.28356 0.74576 0.53201 1.00000
  Er5 Er 0.25287 0.96731 0.21994 1.00000
  Er6 Er 0.24886 0.46528 0.71504 1.00000
  Er7 Er 0.99615 0.99984 0.49955 1.00000
  Er8 Er 0.53831 0.28756 0.74692 1.00000
  Er9 Er 0.46409 0.71418 0.25147 1.00000
  Er10 Er 0.74806 0.53077 0.28357 1.00000
  Er11 Er 0.74948 0.03680 0.78113 1.00000
  Er12 Er 0.78545 0.74831 0.03070 1.00000
  Er13 Er 0.96657 0.21950 0.25055 1.00000
  Sc1 Sc 0.50142 0.49816 0.49946 1.00000
  Sc2 Sc 0.00047 0.50086 0.99788 1.00000
  Sc3 Sc 0.71559 0.25440 0.46731 1.00000
  O1 O 0.23214 0.51156 0.96734 1.00000
  O2 O 0.26269 0.72900 0.77270 1.00000
  O3 O 0.73092 0.95969 0.98892 1.00000
  O4 O 0.02955 0.75859 0.48902 1.00000
  O5 O 0.53545 0.54491 0.76403 1.00000
  O6 O 0.21971 0.72906 0.26469 1.00000
  O7 O 0.54520 0.76349 0.53429 1.00000
  O8 O 0.95713 0.98916 0.73005 1.00000
  O9 O 0.23704 0.46350 0.45565 1.00000
  O10 O 0.99251 0.71994 0.95837 1.00000
  O11 O 0.27174 0.22960 0.73974 1.00000
  O12 O 0.52089 0.97744 0.25379 1.00000
  O13 O 0.72554 0.76764 0.25577 1.00000
  O14 O 0.48816 0.03262 0.75790 1.00000
  O15 O 0.76397 0.52618 0.54300 1.00000
  O16 O 0.00590 0.28217 0.04149 1.00000
  O17 O 0.46224 0.23757 0.46479 1.00000
  O18 O 0.04402 0.01252 0.27337 1.00000
  O19 O 0.77902 0.27090 0.72431 1.00000
  O20 O 0.46456 0.45484 0.23582 1.00000
  O21 O 0.96021 0.24180 0.51025 1.00000
  O22 O 0.26951 0.04073 0.01150 1.00000
  O23 O 0.76924 0.48662 0.03182 1.00000
  O24 O 0.73591 0.27029 0.23422 1.00000

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