Lu(HO)3

Alexandria ALEX

Alex-ID: agm003235331 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Lu(HO)3

Alex-ID

agm003235331

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

275.34

Å³

晶胞参数 a

6.9948

晶胞参数 b

7.0382

晶胞参数 c

7.2161

α 角

109.18

β 角

110.76

γ 角

107.88

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

0.0824

eV/atom

形成能

-2.2862

eV/atom

校正后总能量

-180.4718

原始总能量

-172.0443

电子结构

间接带隙

3.7531

直接带隙

3.9256

费米能级态密度

0.0000

总磁矩

0.0116

μB

其他信息

原型 ID

AB3C3_221_spg1

分解产物

Lu(HO)3

计算时间

2021-12-13 06:52:32.201515

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: agm003235331).

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 agm003235331
data_agm003235331
_cell_length_a     6.99476
_cell_length_b     7.03820
_cell_length_c     7.21609
_cell_angle_alpha  109.17573
_cell_angle_beta   110.75899
_cell_angle_gamma  107.87989
_cell_volume       275.34479
_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 0.50722 0.01088 0.04825 1.00000
  Lu2 Lu 0.00693 0.01302 0.51291 1.00000
  Lu3 Lu 0.49387 0.48451 0.49506 1.00000
  Lu4 Lu 0.02427 0.52111 0.99920 1.00000
  H1 H 0.68782 0.52265 0.16542 1.00000
  H2 H 0.57270 0.84260 0.41603 1.00000
  H3 H 0.14326 0.58874 0.41407 1.00000
  H4 H 0.31088 0.02925 0.35464 1.00000
  H5 H 0.82106 0.35078 0.54125 1.00000
  H6 H 0.03886 0.71213 0.67550 1.00000
  H7 H 0.68184 0.02676 0.72987 1.00000
  H8 H 0.53278 0.15733 0.70559 1.00000
  H9 H 0.28618 0.44890 0.82805 1.00000
  H10 H 0.36367 0.32712 0.04461 1.00000
  H11 H 0.33267 0.67629 0.71602 1.00000
  H12 H 0.68744 0.67181 0.03709 1.00000
  O1 O 0.50087 0.34162 0.17137 1.00000
  O2 O 0.28348 0.84381 0.13810 1.00000
  O3 O 0.79781 0.64676 0.14677 1.00000
  O4 O 0.17683 0.49677 0.30520 1.00000
  O5 O 0.68904 0.83580 0.53758 1.00000
  O6 O 0.80644 0.12057 0.33531 1.00000
  O7 O 0.16419 0.82196 0.67019 1.00000
  O8 O 0.32510 0.15489 0.49221 1.00000
  O9 O 0.82323 0.48183 0.65880 1.00000
  O10 O 0.17350 0.33157 0.83976 1.00000
  O11 O 0.66037 0.15327 0.82779 1.00000
  O12 O 0.47370 0.66628 0.80437 1.00000

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