Dy3BeCrS7

Alexandria ALEX

Alex-ID: agm005221129 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式

Dy3BeCrS7

Alex-ID

agm005221129

元素数

位点数

空间群

P6_3 (#173)

晶系

hexagonal

体积

478.22

Å³

晶胞参数 a

9.5523

晶胞参数 b

9.5523

晶胞参数 c

6.0518

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Dy3BeCrS7

6.00 · 25.0%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0446

eV/atom

形成能

-1.9699

eV/atom

校正后总能量

-159.3830

原始总能量

-150.0946

电子结构

间接带隙

0.6547

直接带隙

0.6547

费米能级态密度

-0.2536

总磁矩

5.9882

μB

其他信息

原型 ID

ABC3D7_1_spg173

分解产物

Dy2S3 Cr2S3 BeS

计算时间

2023-05-09 11:18:25.554331

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: agm005221129).

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 agm005221129
data_agm005221129
_cell_length_a     9.55228
_cell_length_b     9.55228
_cell_length_c     6.05182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       478.22279
_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 0.76159 0.15612 0.22800 1.00000
  Dy2 Dy 0.39453 0.23841 0.22800 1.00000
  Dy3 Dy 0.84388 0.60547 0.22800 1.00000
  Dy4 Dy 0.23841 0.84388 0.72800 1.00000
  Dy5 Dy 0.60547 0.76159 0.72800 1.00000
  Dy6 Dy 0.15612 0.39453 0.72800 1.00000
  Be1 Be 0.66667 0.33333 0.63962 1.00000
  Be2 Be 0.33333 0.66667 0.13962 1.00000
  Cr1 Cr 0.00000 0.00000 0.05770 1.00000
  Cr2 Cr 0.00000 0.00000 0.55770 1.00000
  S1 S 0.86815 0.09564 0.81347 1.00000
  S2 S 0.22749 0.13185 0.81347 1.00000
  S3 S 0.90436 0.77251 0.81347 1.00000
  S4 S 0.13185 0.90436 0.31347 1.00000
  S5 S 0.77251 0.86815 0.31347 1.00000
  S6 S 0.09564 0.22749 0.31347 1.00000
  S7 S 0.89993 0.42244 0.50699 1.00000
  S8 S 0.52251 0.10007 0.50699 1.00000
  S9 S 0.57756 0.47749 0.50699 1.00000
  S10 S 0.10007 0.57756 0.00699 1.00000
  S11 S 0.47749 0.89993 0.00699 1.00000
  S12 S 0.42244 0.52251 0.00699 1.00000
  S13 S 0.66667 0.33333 0.98939 1.00000
  S14 S 0.33333 0.66667 0.48939 1.00000

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