LuH9C5(NO4)2

Alexandria ALEX

Alex-ID: agm005290271 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

LuH9C5(NO4)2

Alex-ID

agm005290271

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

248.46

Å³

晶胞参数 a

6.6570

晶胞参数 b

6.6570

晶胞参数 c

6.5363

α 角

73.60

β 角

73.60

γ 角

65.59

组成

元素组成（原子分数）

组成信息

化学式

LuH9C5(NO4)2

1.00 · 4.0%

9.00 · 36.0%

5.00 · 20.0%

2.00 · 8.0%

8.00 · 32.0%

能量与稳定性

凸包上方能量

0.1105

eV/atom

形成能

-1.3126

eV/atom

校正后总能量

-168.1832

原始总能量

-162.5649

电子结构

间接带隙

4.5157

直接带隙

4.6004

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5D8E9_0_spg5

分解产物

H5CNO3 HCNO CO2 Lu2O3 C

计算时间

2023-05-10 06:49:01.394116

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: agm005290271).

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 agm005290271
data_agm005290271
_cell_length_a     6.65704
_cell_length_b     6.65704
_cell_length_c     6.53626
_cell_angle_alpha  73.60351
_cell_angle_beta   73.60351
_cell_angle_gamma  65.59255
_cell_volume       248.45730
_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 0.81821 0.18179 0.00000 1.00000
  H1 H 0.02080 0.54201 0.59198 1.00000
  H2 H 0.45799 0.97920 0.40802 1.00000
  H3 H 0.30869 0.44912 0.46084 1.00000
  H4 H 0.55088 0.69131 0.53916 1.00000
  H5 H 0.26134 0.72701 0.17119 1.00000
  H6 H 0.27299 0.73866 0.82881 1.00000
  H7 H 0.64984 0.71312 0.12408 1.00000
  H8 H 0.28688 0.35016 0.87592 1.00000
  H9 H 0.90184 0.09816 0.50000 1.00000
  C1 C 0.10820 0.72172 0.29071 1.00000
  C2 C 0.27828 0.89180 0.70929 1.00000
  C3 C 0.76247 0.70928 0.96270 1.00000
  C4 C 0.29072 0.23753 0.03730 1.00000
  C5 C 0.74941 0.25059 0.50000 1.00000
  N1 N 0.14613 0.55707 0.46057 1.00000
  N2 N 0.44293 0.85387 0.53943 1.00000
  O1 O 0.91772 0.86374 0.26081 1.00000
  O2 O 0.13626 0.08228 0.73919 1.00000
  O3 O 0.67305 0.33827 0.66917 1.00000
  O4 O 0.66173 0.32695 0.33083 1.00000
  O5 O 0.81375 0.53776 0.87956 1.00000
  O6 O 0.46224 0.18625 0.12044 1.00000
  O7 O 0.83037 0.86952 0.87406 1.00000
  O8 O 0.13048 0.16963 0.12594 1.00000

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