Zr3Sc5S

Alexandria ALEX

Alex-ID: agm072339847 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Zr3Sc5S

Alex-ID

agm072339847

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

208.78

Å³

晶胞参数 a

4.8930

晶胞参数 b

6.4779

晶胞参数 c

6.5866

α 角

89.94

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zr3Sc5S

3.00 · 33.3%

5.00 · 55.6%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1251

eV/atom

形成能

-0.3886

eV/atom

校正后总能量

-64.9268

原始总能量

-64.2633

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.4269

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_1364_spg8

分解产物

Sc6S5 ZrSc2 Zr3Sc

计算时间

2024-09-24 22:07:03.778681

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: agm072339847).

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 agm072339847
data_agm072339847
_cell_length_a     4.89303
_cell_length_b     6.47795
_cell_length_c     6.58664
_cell_angle_alpha  89.94134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.77528
_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
  Zr1 Zr 0.00000 0.47379 0.50836 1.00000
  Zr2 Zr 0.00000 0.97381 0.50815 1.00000
  Zr3 Zr 0.00000 0.97386 0.00759 1.00000
  Sc1 Sc 0.00000 0.47387 0.00851 1.00000
  Sc2 Sc 0.50000 0.23644 0.27924 1.00000
  Sc3 Sc 0.50000 0.71156 0.73725 1.00000
  Sc4 Sc 0.50000 0.23668 0.73723 1.00000
  Sc5 Sc 0.50000 0.71065 0.27926 1.00000
  S1 S 0.50000 0.97383 0.00848 1.00000

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