YH8(SO6)2

Alexandria ALEX

Alex-ID: agm006709402 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

YH8(SO6)2

Alex-ID

agm006709402

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

973.99

Å³

晶胞参数 a

5.8389

晶胞参数 b

11.3159

晶胞参数 c

14.7414

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

YH8(SO6)2

4.00 · 4.3%

32.00 · 34.8%

8.00 · 8.7%

48.00 · 52.2%

能量与稳定性

凸包上方能量

0.0488

eV/atom

形成能

-1.8813

eV/atom

校正后总能量

-573.6171

原始总能量

-534.5995

电子结构

间接带隙

0.0062

直接带隙

0.0091

费米能级态密度

35.4097

总磁矩

4.5445

μB

其他信息

原型 ID

AB2C8D12_6_spg62

分解产物

H18SO12 SO12 Y2(SO4)3

计算时间

2024-12-08 14:57:26

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: agm006709402).

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 agm006709402
data_agm006709402
_cell_length_a     5.83885
_cell_length_b     11.31591
_cell_length_c     14.74138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       973.99198
_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
  Y1 Y 0.37604 0.25000 0.66398 1.00000
  Y2 Y 0.12396 0.25000 0.16398 1.00000
  Y3 Y 0.62396 0.75000 0.33602 1.00000
  Y4 Y 0.87604 0.75000 0.83602 1.00000
  H1 H 0.04693 0.31860 0.81525 1.00000
  H2 H 0.45307 0.18140 0.31525 1.00000
  H3 H 0.95307 0.81860 0.18475 1.00000
  H4 H 0.54693 0.68140 0.68475 1.00000
  H5 H 0.95307 0.68140 0.18475 1.00000
  H6 H 0.54693 0.81860 0.68475 1.00000
  H7 H 0.04693 0.18140 0.81525 1.00000
  H8 H 0.45307 0.31860 0.31525 1.00000
  H9 H 0.63107 0.37233 0.50825 1.00000
  H10 H 0.86893 0.12767 0.00825 1.00000
  H11 H 0.36893 0.87233 0.49175 1.00000
  H12 H 0.13107 0.62767 0.99175 1.00000
  H13 H 0.36893 0.62767 0.49175 1.00000
  H14 H 0.13107 0.87233 0.99175 1.00000
  H15 H 0.63107 0.12767 0.50825 1.00000
  H16 H 0.86893 0.37233 0.00825 1.00000
  H17 H 0.69569 0.44369 0.59600 1.00000
  H18 H 0.80431 0.05631 0.09600 1.00000
  H19 H 0.30431 0.94369 0.40400 1.00000
  H20 H 0.19569 0.55631 0.90400 1.00000
  H21 H 0.30431 0.55631 0.40400 1.00000
  H22 H 0.19569 0.94369 0.90400 1.00000
  H23 H 0.69569 0.05631 0.59600 1.00000
  H24 H 0.80431 0.44369 0.09600 1.00000
  H25 H 0.14347 0.31983 0.48800 1.00000
  H26 H 0.35653 0.18017 0.98800 1.00000
  H27 H 0.85653 0.81983 0.51200 1.00000
  H28 H 0.64347 0.68017 0.01200 1.00000
  H29 H 0.85653 0.68017 0.51200 1.00000
  H30 H 0.64347 0.81983 0.01200 1.00000
  H31 H 0.14347 0.18017 0.48800 1.00000
  H32 H 0.35653 0.31983 0.98800 1.00000
  S1 S 0.61560 0.44133 0.84861 1.00000
  S2 S 0.88440 0.05867 0.34861 1.00000
  S3 S 0.38440 0.94133 0.15139 1.00000
  S4 S 0.11560 0.55867 0.65139 1.00000
  S5 S 0.38440 0.55867 0.15139 1.00000
  S6 S 0.11560 0.94133 0.65139 1.00000
  S7 S 0.61560 0.05867 0.84861 1.00000
  S8 S 0.88440 0.44133 0.34861 1.00000
  O1 O 0.65954 0.56841 0.83066 1.00000
  O2 O 0.84046 0.93159 0.33066 1.00000
  O3 O 0.34046 0.06841 0.16934 1.00000
  O4 O 0.15954 0.43159 0.66934 1.00000
  O5 O 0.34046 0.43159 0.16934 1.00000
  O6 O 0.15954 0.06841 0.66934 1.00000
  O7 O 0.65954 0.93159 0.83066 1.00000
  O8 O 0.84046 0.56841 0.33066 1.00000
  O9 O 0.58067 0.38047 0.75988 1.00000
  O10 O 0.91933 0.11953 0.25988 1.00000
  O11 O 0.41933 0.88047 0.24012 1.00000
  O12 O 0.08067 0.61953 0.74012 1.00000
  O13 O 0.41933 0.61953 0.24012 1.00000
  O14 O 0.08067 0.88047 0.74012 1.00000
  O15 O 0.58067 0.11953 0.75988 1.00000
  O16 O 0.91933 0.38047 0.25988 1.00000
  O17 O 0.40935 0.43119 0.90633 1.00000
  O18 O 0.09065 0.06881 0.40633 1.00000
  O19 O 0.59065 0.93119 0.09367 1.00000
  O20 O 0.90935 0.56881 0.59367 1.00000
  O21 O 0.59065 0.56881 0.09367 1.00000
  O22 O 0.90935 0.93119 0.59367 1.00000
  O23 O 0.40935 0.06881 0.90633 1.00000
  O24 O 0.09065 0.43119 0.40633 1.00000
  O25 O 0.81971 0.38655 0.89176 1.00000
  O26 O 0.68029 0.11345 0.39176 1.00000
  O27 O 0.18029 0.88655 0.10824 1.00000
  O28 O 0.31971 0.61345 0.60824 1.00000
  O29 O 0.18029 0.61345 0.10824 1.00000
  O30 O 0.31971 0.88655 0.60824 1.00000
  O31 O 0.81971 0.11345 0.89176 1.00000
  O32 O 0.68029 0.38655 0.39176 1.00000
  O33 O 0.12601 0.25000 0.78891 1.00000
  O34 O 0.37399 0.25000 0.28891 1.00000
  O35 O 0.87399 0.75000 0.21109 1.00000
  O36 O 0.62601 0.75000 0.71109 1.00000
  O37 O 0.60339 0.37655 0.57441 1.00000
  O38 O 0.89661 0.12345 0.07441 1.00000
  O39 O 0.39661 0.87655 0.42559 1.00000
  O40 O 0.10339 0.62345 0.92559 1.00000
  O41 O 0.39661 0.62345 0.42559 1.00000
  O42 O 0.10339 0.87655 0.92559 1.00000
  O43 O 0.60339 0.12345 0.57441 1.00000
  O44 O 0.89661 0.37655 0.07441 1.00000
  O45 O 0.17844 0.25000 0.52616 1.00000
  O46 O 0.32156 0.25000 0.02616 1.00000
  O47 O 0.82156 0.75000 0.47384 1.00000
  O48 O 0.67844 0.75000 0.97384 1.00000

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