Er3BS2

Alexandria ALEX

Alex-ID: agm005756397 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Er3BS2

Alex-ID

agm005756397

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

483.15

Å³

晶胞参数 a

6.6810

晶胞参数 b

6.6810

晶胞参数 c

12.0942

α 角

100.70

β 角

100.70

γ 角

109.13

组成

元素组成（原子分数）

组成信息

化学式

Er3BS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0386

eV/atom

形成能

-1.6945

eV/atom

校正后总能量

-155.1509

原始总能量

-149.8432

电子结构

间接带隙

0.0000

直接带隙

0.0028

费米能级态密度

9.4636

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Er6BS5 ErB2 Er

计算时间

2023-08-07 05:26:27.634934

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: agm005756397).

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 agm005756397
data_agm005756397
_cell_length_a     6.68099
_cell_length_b     6.68099
_cell_length_c     12.09421
_cell_angle_alpha  100.70112
_cell_angle_beta   100.70112
_cell_angle_gamma  109.13085
_cell_volume       483.15361
_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 0.16102 0.68500 0.82409 1.00000
  Er2 Er 0.66308 0.13909 0.82409 1.00000
  Er3 Er 0.08898 0.06500 0.67591 1.00000
  Er4 Er 0.58692 0.61091 0.67591 1.00000
  Er5 Er 0.02513 0.52513 0.50000 1.00000
  Er6 Er 0.47487 0.97487 0.50000 1.00000
  Er7 Er 0.38909 0.41308 0.32409 1.00000
  Er8 Er 0.93500 0.91102 0.32409 1.00000
  Er9 Er 0.86091 0.33692 0.17591 1.00000
  Er10 Er 0.31500 0.83898 0.17591 1.00000
  Er11 Er 0.22487 0.22487 0.00000 1.00000
  Er12 Er 0.77513 0.77513 1.00000 1.00000
  B1 B 0.91628 0.91628 0.83257 1.00000
  B2 B 0.33372 0.83372 0.66743 1.00000
  B3 B 0.16628 0.66628 0.33257 1.00000
  B4 B 0.08372 0.08372 0.16743 1.00000
  S1 S 0.99702 0.49702 0.99405 1.00000
  S2 S 0.41972 0.41972 0.83944 1.00000
  S3 S 0.83028 0.33028 0.66056 1.00000
  S4 S 0.25298 0.25298 0.50595 1.00000
  S5 S 0.74702 0.74702 0.49405 1.00000
  S6 S 0.66972 0.16972 0.33944 1.00000
  S7 S 0.58028 0.58028 0.16056 1.00000
  S8 S 0.50298 0.00298 0.00595 1.00000

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