Dy4Tm2S9

Alexandria ALEX

Alex-ID: agm005643355 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Dy4Tm2S9

Alex-ID

agm005643355

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

755.10

Å³

晶胞参数 a

6.8751

晶胞参数 b

6.8746

晶胞参数 c

18.4486

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Dy4Tm2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0256

eV/atom

形成能

-2.4596

eV/atom

校正后总能量

-202.7980

原始总能量

-190.8557

电子结构

间接带隙

2.5060

直接带隙

2.7320

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Dy2S3 Tm2S3

计算时间

2023-06-17 00:26:01.269987

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: agm005643355).

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 agm005643355
data_agm005643355
_cell_length_a     6.87509
_cell_length_b     6.87462
_cell_length_c     18.44857
_cell_angle_alpha  89.99678
_cell_angle_beta   89.99944
_cell_angle_gamma  59.99690
_cell_volume       755.10412
_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 0.33337 0.33335 0.98229 1.00000
  Dy2 Dy 0.33330 0.33336 0.48232 1.00000
  Dy3 Dy 0.66663 0.66665 0.01771 1.00000
  Dy4 Dy 0.33303 0.33340 0.18360 1.00000
  Dy5 Dy 0.66670 0.66664 0.51768 1.00000
  Dy6 Dy 0.66641 0.66665 0.31640 1.00000
  Dy7 Dy 0.33359 0.33335 0.68360 1.00000
  Dy8 Dy 0.66697 0.66660 0.81640 1.00000
  Tm1 Tm 0.99975 0.00004 0.34926 1.00000
  Tm2 Tm 0.99977 0.00002 0.15070 1.00000
  Tm3 Tm 0.00025 0.99996 0.65074 1.00000
  Tm4 Tm 0.00023 0.99998 0.84930 1.00000
  S1 S 0.00038 0.29827 0.75003 1.00000
  S2 S 0.29863 0.70169 0.74999 1.00000
  S3 S 0.70196 0.00000 0.75001 1.00000
  S4 S 0.99962 0.70173 0.24997 1.00000
  S5 S 0.70137 0.29831 0.25001 1.00000
  S6 S 0.29804 1.00000 0.24999 1.00000
  S7 S 0.67153 0.96677 0.41659 1.00000
  S8 S 0.96670 0.36148 0.41663 1.00000
  S9 S 0.36136 0.67188 0.41666 1.00000
  S10 S 0.63831 0.03328 0.08339 1.00000
  S11 S 0.32812 0.63852 0.08336 1.00000
  S12 S 0.03327 0.32813 0.08333 1.00000
  S13 S 0.32847 0.03323 0.58341 1.00000
  S14 S 0.03330 0.63852 0.58337 1.00000
  S15 S 0.63864 0.32812 0.58334 1.00000
  S16 S 0.36169 0.96672 0.91661 1.00000
  S17 S 0.67188 0.36148 0.91664 1.00000
  S18 S 0.96673 0.67187 0.91667 1.00000

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