Sm4Ho2Se9

Alexandria ALEX

Alex-ID: agm005642298 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Sm4Ho2Se9

Alex-ID

agm005642298

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

909.65

Å³

晶胞参数 a

7.3105

晶胞参数 b

7.3141

晶胞参数 c

19.6334

α 角

90.01

β 角

90.04

γ 角

60.06

组成

元素组成（原子分数）

组成信息

化学式

Sm4Ho2Se9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0333

eV/atom

形成能

-1.8544

eV/atom

校正后总能量

-174.5654

原始总能量

-174.5654

电子结构

间接带隙

1.9660

直接带隙

2.1685

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

Sm2Se3 Ho2Se3

计算时间

2023-06-17 00:34:07.626180

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: agm005642298).

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 agm005642298
data_agm005642298
_cell_length_a     7.31051
_cell_length_b     7.31408
_cell_length_c     19.63343
_cell_angle_alpha  90.01024
_cell_angle_beta   90.04130
_cell_angle_gamma  60.05505
_cell_volume       909.65061
_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 0.33281 0.33358 0.98169 1.00000
  Sm2 Sm 0.33409 0.33327 0.48232 1.00000
  Sm3 Sm 0.66719 0.66642 0.01831 1.00000
  Sm4 Sm 0.33219 0.33376 0.18261 1.00000
  Sm5 Sm 0.66591 0.66673 0.51768 1.00000
  Sm6 Sm 0.66561 0.66691 0.31780 1.00000
  Sm7 Sm 0.33439 0.33309 0.68220 1.00000
  Sm8 Sm 0.66781 0.66624 0.81739 1.00000
  Ho1 Ho 0.99869 0.00192 0.34723 1.00000
  Ho2 Ho 0.99982 0.99858 0.15235 1.00000
  Ho3 Ho 0.00131 0.99808 0.65277 1.00000
  Ho4 Ho 0.00018 0.00142 0.84765 1.00000
  Se1 Se 0.00138 0.29738 0.74994 1.00000
  Se2 Se 0.29765 0.70172 0.75038 1.00000
  Se3 Se 0.70264 0.00046 0.75015 1.00000
  Se4 Se 0.99862 0.70262 0.25006 1.00000
  Se5 Se 0.70235 0.29828 0.24962 1.00000
  Se6 Se 0.29736 0.99954 0.24985 1.00000
  Se7 Se 0.67691 0.96738 0.41685 1.00000
  Se8 Se 0.96622 0.35647 0.41732 1.00000
  Se9 Se 0.35459 0.67823 0.41678 1.00000
  Se10 Se 0.64277 0.03481 0.08291 1.00000
  Se11 Se 0.32234 0.64304 0.08300 1.00000
  Se12 Se 0.03457 0.32035 0.08271 1.00000
  Se13 Se 0.32309 0.03262 0.58315 1.00000
  Se14 Se 0.03378 0.64353 0.58268 1.00000
  Se15 Se 0.64541 0.32177 0.58322 1.00000
  Se16 Se 0.35723 0.96519 0.91709 1.00000
  Se17 Se 0.67766 0.35696 0.91700 1.00000
  Se18 Se 0.96543 0.67965 0.91729 1.00000

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