DyTh2ScSb5

Alexandria ALEX

Alex-ID: agm005174641 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

DyTh2ScSb5

Alex-ID

agm005174641

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

312.35

Å³

晶胞参数 a

5.2973

晶胞参数 b

5.2973

晶胞参数 c

11.1311

α 角

90.00

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

DyTh2ScSb5

1.00 · 11.1%

2.00 · 22.2%

1.00 · 11.1%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.8062

eV/atom

形成能

-0.1460

eV/atom

校正后总能量

-47.7056

原始总能量

-47.7056

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.1234

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5_388_spg123

分解产物

ThSb2 Th3Sb4 DySb ScSb

计算时间

2023-01-19 13:54:11.926258

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: agm005174641).

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 agm005174641
data_agm005174641
_cell_length_a     5.29728
_cell_length_b     5.29728
_cell_length_c     11.13109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.35175
_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
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.29890 1.00000
  Th2 Th 0.50000 0.50000 0.70110 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.76006 1.00000
  Sb4 Sb 0.00000 0.00000 0.23994 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000

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