Li4Er2Cl9

Alexandria ALEX

Alex-ID: agm005644815 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Li4Er2Cl9

Alex-ID

agm005644815

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

672.06

Å³

晶胞参数 a

6.6126

晶胞参数 b

6.6118

晶胞参数 c

17.7515

α 角

90.00

β 角

90.00

γ 角

59.99

组成

元素组成（原子分数）

组成信息

化学式

Li4Er2Cl9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0726

eV/atom

形成能

-2.2763

eV/atom

校正后总能量

-124.4204

原始总能量

-124.4204

电子结构

间接带隙

0.7285

直接带隙

0.7830

费米能级态密度

-0.3513

总磁矩

2.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

ErCl3 Er LiCl

计算时间

2023-06-16 23:18:50.947969

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: agm005644815).

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 agm005644815
data_agm005644815
_cell_length_a     6.61260
_cell_length_b     6.61184
_cell_length_c     17.75154
_cell_angle_alpha  89.99799
_cell_angle_beta   89.99847
_cell_angle_gamma  59.98773
_cell_volume       672.05910
_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 0.33364 0.33325 0.98363 1.00000
  Li2 Li 0.33298 0.33355 0.48361 1.00000
  Li3 Li 0.66636 0.66675 0.01637 1.00000
  Li4 Li 0.33294 0.33353 0.16890 1.00000
  Li5 Li 0.66702 0.66645 0.51639 1.00000
  Li6 Li 0.66623 0.66697 0.33107 1.00000
  Li7 Li 0.33377 0.33303 0.66893 1.00000
  Li8 Li 0.66706 0.66647 0.83110 1.00000
  Er1 Er 0.99964 0.00016 0.34288 1.00000
  Er2 Er 0.99963 0.00023 0.15713 1.00000
  Er3 Er 0.00036 0.99984 0.65712 1.00000
  Er4 Er 0.00037 0.99977 0.84287 1.00000
  Cl1 Cl 0.00036 0.32778 0.75001 1.00000
  Cl2 Cl 0.32838 0.67181 0.74999 1.00000
  Cl3 Cl 0.67240 0.99979 0.75000 1.00000
  Cl4 Cl 0.99964 0.67222 0.24999 1.00000
  Cl5 Cl 0.67162 0.32819 0.25001 1.00000
  Cl6 Cl 0.32760 0.00021 0.25000 1.00000
  Cl7 Cl 0.66258 0.97943 0.41619 1.00000
  Cl8 Cl 0.97900 0.35801 0.41619 1.00000
  Cl9 Cl 0.35757 0.66299 0.41618 1.00000
  Cl10 Cl 0.64185 0.02090 0.08380 1.00000
  Cl11 Cl 0.33683 0.64235 0.08380 1.00000
  Cl12 Cl 0.02040 0.33734 0.08382 1.00000
  Cl13 Cl 0.33742 0.02057 0.58381 1.00000
  Cl14 Cl 0.02100 0.64199 0.58381 1.00000
  Cl15 Cl 0.64243 0.33701 0.58382 1.00000
  Cl16 Cl 0.35815 0.97910 0.91620 1.00000
  Cl17 Cl 0.66317 0.35765 0.91620 1.00000
  Cl18 Cl 0.97960 0.66266 0.91618 1.00000

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