Lu(HO)3

Alexandria ALEX

Alex-ID: agm005225040 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Lu(HO)3

Alex-ID

agm005225040

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

297.40

Å³

晶胞参数 a

10.3038

晶胞参数 b

5.0130

晶胞参数 c

5.8209

α 角

81.55

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

Lu(HO)3

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0356

eV/atom

形成能

-2.3329

eV/atom

校正后总能量

-181.7815

原始总能量

-173.3540

电子结构

间接带隙

4.7601

直接带隙

4.7868

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2244_spg14

分解产物

Lu(HO)3

计算时间

2023-05-11 13:19:58.524195

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: agm005225040).

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 agm005225040
data_agm005225040
_cell_length_a     10.30377
_cell_length_b     5.01297
_cell_length_c     5.82087
_cell_angle_alpha  81.55106
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.40000
_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
  Lu1 Lu 0.34070 0.93952 0.09610 1.00000
  Lu2 Lu 0.84070 0.06048 0.40390 1.00000
  Lu3 Lu 0.15930 0.93952 0.59610 1.00000
  Lu4 Lu 0.65930 0.06048 0.90390 1.00000
  H1 H 0.80414 0.64548 0.12674 1.00000
  H2 H 0.07242 0.18836 0.16455 1.00000
  H3 H 0.64228 0.44718 0.19973 1.00000
  H4 H 0.14228 0.55282 0.30027 1.00000
  H5 H 0.57242 0.81164 0.33545 1.00000
  H6 H 0.30414 0.35452 0.37326 1.00000
  H7 H 0.69586 0.64548 0.62674 1.00000
  H8 H 0.42758 0.18836 0.66455 1.00000
  H9 H 0.85772 0.44718 0.69973 1.00000
  H10 H 0.35772 0.55282 0.80027 1.00000
  H11 H 0.92758 0.81164 0.83545 1.00000
  H12 H 0.19586 0.35452 0.87326 1.00000
  O1 O 0.53901 0.80106 0.17723 1.00000
  O2 O 0.82488 0.84038 0.10032 1.00000
  O3 O 0.21100 0.67596 0.33681 1.00000
  O4 O 0.71100 0.32404 0.16319 1.00000
  O5 O 0.32488 0.15962 0.39968 1.00000
  O6 O 0.03901 0.19894 0.32277 1.00000
  O7 O 0.96099 0.80106 0.67723 1.00000
  O8 O 0.67512 0.84038 0.60032 1.00000
  O9 O 0.28900 0.67596 0.83681 1.00000
  O10 O 0.78900 0.32404 0.66319 1.00000
  O11 O 0.17512 0.15962 0.89968 1.00000
  O12 O 0.46099 0.19894 0.82277 1.00000

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