Sm(Ho2S3)2

Alexandria ALEX

Alex-ID: agm006080974 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Sm(Ho2S3)2

Alex-ID

agm006080974

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

487.04

Å³

晶胞参数 a

3.8419

晶胞参数 b

6.6858

晶胞参数 c

19.7961

α 角

90.00

β 角

90.00

γ 角

106.70

组成

元素组成（原子分数）

组成信息

化学式

Sm(Ho2S3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0301

eV/atom

形成能

-2.3996

eV/atom

校正后总能量

-148.3957

原始总能量

-140.4342

电子结构

间接带隙

0.0000

直接带隙

0.0306

费米能级态密度

5.2991

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_36_spg63

分解产物

Sm2(HoS2)3 Ho5S6

计算时间

2023-10-09 03:50:11

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: agm006080974).

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 agm006080974
data_agm006080974
_cell_length_a     3.84186
_cell_length_b     6.68579
_cell_length_c     19.79614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.69729
_cell_volume       487.04160
_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
  Sm1 Sm 0.65272 0.30544 0.25000 1.00000
  Sm2 Sm 0.34728 0.69456 0.75000 1.00000
  Ho1 Ho 0.86141 0.72282 0.53953 1.00000
  Ho2 Ho 0.40815 0.81630 0.12696 1.00000
  Ho3 Ho 0.13859 0.27718 0.46047 1.00000
  Ho4 Ho 0.59185 0.18370 0.87304 1.00000
  Ho5 Ho 0.86141 0.72282 0.96047 1.00000
  Ho6 Ho 0.13859 0.27718 0.03953 1.00000
  Ho7 Ho 0.59185 0.18370 0.62696 1.00000
  Ho8 Ho 0.40815 0.81630 0.37304 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.04846 0.09692 0.33441 1.00000
  S4 S 0.95154 0.90308 0.66559 1.00000
  S5 S 0.95154 0.90308 0.83441 1.00000
  S6 S 0.04846 0.09692 0.16559 1.00000
  S7 S 0.76879 0.53758 0.41126 1.00000
  S8 S 0.23121 0.46242 0.58874 1.00000
  S9 S 0.23121 0.46242 0.91126 1.00000
  S10 S 0.76879 0.53758 0.08874 1.00000
  S11 S 0.31245 0.62490 0.25000 1.00000
  S12 S 0.68755 0.37510 0.75000 1.00000

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