HoH8(SO6)2

Alexandria ALEX

Alex-ID: agm006709529 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

HoH8(SO6)2

Alex-ID

agm006709529

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

963.98

Å³

晶胞参数 a

5.8216

晶胞参数 b

11.2649

晶胞参数 c

14.6992

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

HoH8(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

0.0504

eV/atom

形成能

-1.8860

eV/atom

校正后总能量

-566.5150

原始总能量

-527.4974

电子结构

间接带隙

0.0013

直接带隙

0.0045

费米能级态密度

34.6851

总磁矩

4.5397

μB

其他信息

原型 ID

AB2C8D12_6_spg62

分解产物

H18SO12 SO12 Ho2(SO4)3

计算时间

2024-12-08 14:55:59

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: agm006709529).

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 agm006709529
data_agm006709529
_cell_length_a     5.82163
_cell_length_b     11.26493
_cell_length_c     14.69919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       963.97637
_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
  Ho1 Ho 0.37656 0.25000 0.66461 1.00000
  Ho2 Ho 0.12344 0.25000 0.16461 1.00000
  Ho3 Ho 0.62344 0.75000 0.33539 1.00000
  Ho4 Ho 0.87656 0.75000 0.83539 1.00000
  H1 H 0.04907 0.31888 0.81543 1.00000
  H2 H 0.45093 0.18112 0.31543 1.00000
  H3 H 0.95093 0.81888 0.18457 1.00000
  H4 H 0.54907 0.68112 0.68457 1.00000
  H5 H 0.95093 0.68112 0.18457 1.00000
  H6 H 0.54907 0.81888 0.68457 1.00000
  H7 H 0.04907 0.18112 0.81543 1.00000
  H8 H 0.45093 0.31888 0.31543 1.00000
  H9 H 0.62981 0.37163 0.50901 1.00000
  H10 H 0.87019 0.12837 0.00901 1.00000
  H11 H 0.37019 0.87163 0.49099 1.00000
  H12 H 0.12981 0.62837 0.99099 1.00000
  H13 H 0.37019 0.62837 0.49099 1.00000
  H14 H 0.12981 0.87163 0.99099 1.00000
  H15 H 0.62981 0.12837 0.50901 1.00000
  H16 H 0.87019 0.37163 0.00901 1.00000
  H17 H 0.69545 0.44337 0.59678 1.00000
  H18 H 0.80455 0.05663 0.09678 1.00000
  H19 H 0.30455 0.94337 0.40322 1.00000
  H20 H 0.19545 0.55663 0.90322 1.00000
  H21 H 0.30455 0.55663 0.40322 1.00000
  H22 H 0.19545 0.94337 0.90322 1.00000
  H23 H 0.69545 0.05663 0.59678 1.00000
  H24 H 0.80455 0.44337 0.09678 1.00000
  H25 H 0.14370 0.32009 0.48940 1.00000
  H26 H 0.35630 0.17991 0.98940 1.00000
  H27 H 0.85630 0.82009 0.51060 1.00000
  H28 H 0.64370 0.67991 0.01060 1.00000
  H29 H 0.85630 0.67991 0.51060 1.00000
  H30 H 0.64370 0.82009 0.01060 1.00000
  H31 H 0.14370 0.17991 0.48940 1.00000
  H32 H 0.35630 0.32009 0.98940 1.00000
  S1 S 0.61621 0.44123 0.84883 1.00000
  S2 S 0.88379 0.05877 0.34883 1.00000
  S3 S 0.38379 0.94123 0.15117 1.00000
  S4 S 0.11621 0.55877 0.65117 1.00000
  S5 S 0.38379 0.55877 0.15117 1.00000
  S6 S 0.11621 0.94123 0.65117 1.00000
  S7 S 0.61621 0.05877 0.84883 1.00000
  S8 S 0.88379 0.44123 0.34883 1.00000
  O1 O 0.66102 0.56873 0.83047 1.00000
  O2 O 0.83898 0.93127 0.33047 1.00000
  O3 O 0.33898 0.06873 0.16953 1.00000
  O4 O 0.16102 0.43127 0.66953 1.00000
  O5 O 0.33898 0.43127 0.16953 1.00000
  O6 O 0.16102 0.06873 0.66953 1.00000
  O7 O 0.66102 0.93127 0.83047 1.00000
  O8 O 0.83898 0.56873 0.33047 1.00000
  O9 O 0.58058 0.37978 0.75999 1.00000
  O10 O 0.91942 0.12022 0.25999 1.00000
  O11 O 0.41942 0.87978 0.24001 1.00000
  O12 O 0.08058 0.62022 0.74001 1.00000
  O13 O 0.41942 0.62022 0.24001 1.00000
  O14 O 0.08058 0.87978 0.74001 1.00000
  O15 O 0.58058 0.12022 0.75999 1.00000
  O16 O 0.91942 0.37978 0.25999 1.00000
  O17 O 0.40946 0.43148 0.90679 1.00000
  O18 O 0.09054 0.06852 0.40679 1.00000
  O19 O 0.59054 0.93148 0.09321 1.00000
  O20 O 0.90946 0.56852 0.59321 1.00000
  O21 O 0.59054 0.56852 0.09321 1.00000
  O22 O 0.90946 0.93148 0.59321 1.00000
  O23 O 0.40946 0.06852 0.90679 1.00000
  O24 O 0.09054 0.43148 0.40679 1.00000
  O25 O 0.82076 0.38614 0.89215 1.00000
  O26 O 0.67924 0.11386 0.39215 1.00000
  O27 O 0.17924 0.88614 0.10785 1.00000
  O28 O 0.32076 0.61386 0.60785 1.00000
  O29 O 0.17924 0.61386 0.10785 1.00000
  O30 O 0.32076 0.88614 0.60785 1.00000
  O31 O 0.82076 0.11386 0.89215 1.00000
  O32 O 0.67924 0.38614 0.39215 1.00000
  O33 O 0.12813 0.25000 0.78886 1.00000
  O34 O 0.37187 0.25000 0.28886 1.00000
  O35 O 0.87187 0.75000 0.21114 1.00000
  O36 O 0.62813 0.75000 0.71114 1.00000
  O37 O 0.60225 0.37603 0.57535 1.00000
  O38 O 0.89775 0.12397 0.07535 1.00000
  O39 O 0.39775 0.87603 0.42465 1.00000
  O40 O 0.10225 0.62397 0.92465 1.00000
  O41 O 0.39775 0.62397 0.42465 1.00000
  O42 O 0.10225 0.87603 0.92465 1.00000
  O43 O 0.60225 0.12397 0.57535 1.00000
  O44 O 0.89775 0.37603 0.07535 1.00000
  O45 O 0.17902 0.25000 0.52766 1.00000
  O46 O 0.32098 0.25000 0.02766 1.00000
  O47 O 0.82098 0.75000 0.47234 1.00000
  O48 O 0.67902 0.75000 0.97234 1.00000

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