Li3ErH6

Alexandria ALEX

Alex-ID: agm071224005 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Li3ErH6

Alex-ID

agm071224005

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

424.06

Å³

晶胞参数 a

3.4329

晶胞参数 b

10.3516

晶胞参数 c

12.4102

α 角

78.82

β 角

82.05

γ 角

80.43

组成

元素组成（原子分数）

组成信息

化学式

Li3ErH6

12.00 · 30.0%

4.00 · 10.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1284

eV/atom

形成能

-0.4456

eV/atom

校正后总能量

-136.7951

原始总能量

-136.7951

电子结构

间接带隙

0.5296

直接带隙

0.6258

费米能级态密度

-0.0053

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_3110_spg8

分解产物

ErH3 LiH

计算时间

2025-05-29 19:22:21

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: agm071224005).

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 agm071224005
data_agm071224005
_cell_length_a     3.43286
_cell_length_b     10.35164
_cell_length_c     12.41022
_cell_angle_alpha  78.82423
_cell_angle_beta   82.05493
_cell_angle_gamma  80.43368
_cell_volume       424.05786
_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
  Li1 Li 0.44723 0.38266 0.30238 1.00000
  Li2 Li 0.04153 0.62681 0.86635 1.00000
  Li3 Li 0.52697 0.50972 0.01253 1.00000
  Li4 Li 0.40756 0.24269 0.51180 1.00000
  Li5 Li 0.68398 0.05852 0.14841 1.00000
  Li6 Li 0.56473 0.91205 0.53195 1.00000
  Li7 Li 0.36413 0.11762 0.72952 1.00000
  Li8 Li 0.07303 0.30754 0.12530 1.00000
  Li9 Li 0.15621 0.35515 0.90668 1.00000
  Li10 Li 0.96518 0.91872 0.72578 1.00000
  Li11 Li 0.77377 0.11665 0.91164 1.00000
  Li12 Li 0.25672 0.56051 0.49953 1.00000
  Er1 Er 0.37829 0.84004 0.97919 1.00000
  Er2 Er 0.06340 0.09325 0.35325 1.00000
  Er3 Er 0.74254 0.39087 0.69809 1.00000
  Er4 Er 0.86948 0.62960 0.20803 1.00000
  H1 H 0.64442 0.98337 0.30177 1.00000
  H2 H 0.79422 0.96006 0.02707 1.00000
  H3 H 0.43884 0.55409 0.14493 1.00000
  H4 H 0.74191 0.72435 0.36722 1.00000
  H5 H 0.04880 0.46403 0.01463 1.00000
  H6 H 0.90689 0.72178 0.04052 1.00000
  H7 H 0.71821 0.57117 0.56586 1.00000
  H8 H 0.09512 0.90674 0.47647 1.00000
  H9 H 0.30259 0.38226 0.58614 1.00000
  H10 H 0.33385 0.03333 0.87460 1.00000
  H11 H 0.51160 0.08600 0.46374 1.00000
  H12 H 0.33812 0.56817 0.33211 1.00000
  H13 H 0.50272 0.66178 0.90876 1.00000
  H14 H 0.14208 0.11692 0.17348 1.00000
  H15 H 0.72325 0.79577 0.33357 1.00000
  H16 H 0.86155 0.17427 0.67790 1.00000
  H17 H 0.95900 0.42072 0.23914 1.00000
  H18 H 0.93395 0.27152 0.43078 1.00000
  H19 H 0.25910 0.28314 0.77308 1.00000
  H20 H 0.47916 0.93865 0.67780 1.00000
  H21 H 0.15302 0.49820 0.76983 1.00000
  H22 H 0.54138 0.21338 0.27732 1.00000
  H23 H 0.93713 0.83308 0.86830 1.00000
  H24 H 0.31835 0.77482 0.16455 1.00000

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