Sm5Hg2O

Alexandria ALEX

Alex-ID: agm006010063 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Sm5Hg2O

Alex-ID

agm006010063

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

849.11

Å³

晶胞参数 a

6.8111

晶胞参数 b

8.8685

晶胞参数 c

14.0571

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

Sm5Hg2O

20.00 · 62.5%

8.00 · 25.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.1075

eV/atom

形成能

-0.9403

eV/atom

校正后总能量

-147.2791

原始总能量

-144.4699

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

30.1101

总磁矩

0.0012

μB

其他信息

原型 ID

AB2C5_16_spg62

分解产物

Sm2Hg Sm3HgO

计算时间

2023-09-03 14:57:41

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: agm006010063).

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 agm006010063
data_agm006010063
_cell_length_a     6.81114
_cell_length_b     8.86850
_cell_length_c     14.05706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       849.11166
_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 0.75000 0.73205 0.12463 1.00000
  Sm2 Sm 0.25000 0.26795 0.87537 1.00000
  Sm3 Sm 0.25000 0.76795 0.62463 1.00000
  Sm4 Sm 0.75000 0.23205 0.37537 1.00000
  Sm5 Sm 0.50021 0.63291 0.89887 1.00000
  Sm6 Sm 0.49979 0.36709 0.10113 1.00000
  Sm7 Sm 0.49979 0.86709 0.39887 1.00000
  Sm8 Sm 0.00021 0.36709 0.10113 1.00000
  Sm9 Sm 0.50021 0.13291 0.60113 1.00000
  Sm10 Sm 0.99979 0.63291 0.89887 1.00000
  Sm11 Sm 0.99979 0.13291 0.60113 1.00000
  Sm12 Sm 0.00021 0.86709 0.39887 1.00000
  Sm13 Sm 0.50000 0.00000 0.00000 1.00000
  Sm14 Sm 0.50000 0.50000 0.50000 1.00000
  Sm15 Sm 0.00000 0.00000 0.00000 1.00000
  Sm16 Sm 0.00000 0.50000 0.50000 1.00000
  Sm17 Sm 0.75000 0.93977 0.78920 1.00000
  Sm18 Sm 0.25000 0.06023 0.21080 1.00000
  Sm19 Sm 0.25000 0.56023 0.28920 1.00000
  Sm20 Sm 0.75000 0.43977 0.71080 1.00000
  Hg1 Hg 0.75000 0.56351 0.30999 1.00000
  Hg2 Hg 0.25000 0.43649 0.69001 1.00000
  Hg3 Hg 0.25000 0.93649 0.80999 1.00000
  Hg4 Hg 0.75000 0.06351 0.19001 1.00000
  Hg5 Hg 0.75000 0.78703 0.59052 1.00000
  Hg6 Hg 0.25000 0.21297 0.40948 1.00000
  Hg7 Hg 0.25000 0.71297 0.09052 1.00000
  Hg8 Hg 0.75000 0.28703 0.90948 1.00000
  O1 O 0.75000 0.81402 0.95156 1.00000
  O2 O 0.25000 0.18598 0.04844 1.00000
  O3 O 0.25000 0.68598 0.45156 1.00000
  O4 O 0.75000 0.31402 0.54844 1.00000

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