Li3YAs2

Alexandria ALEX

Alex-ID: agm005872452 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li3YAs2

Alex-ID

agm005872452

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

325.16

Å³

晶胞参数 a

4.0224

晶胞参数 b

8.3889

晶胞参数 c

10.1168

α 角

100.82

β 角

90.00

γ 角

103.87

组成

元素组成（原子分数）

组成信息

化学式

Li3YAs2

9.00 · 50.0%

3.00 · 16.7%

6.00 · 33.3%

能量与稳定性

凸包上方能量

0.0994

eV/atom

形成能

-0.9039

eV/atom

校正后总能量

-80.7807

原始总能量

-80.7807

电子结构

间接带隙

0.3314

直接带隙

0.4646

费米能级态密度

0.2273

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1821_spg12

分解产物

Li3YAs2

计算时间

2023-08-22 08:34:29.628035

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: agm005872452).

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 agm005872452
data_agm005872452
_cell_length_a     4.02237
_cell_length_b     8.38888
_cell_length_c     10.11679
_cell_angle_alpha  100.82415
_cell_angle_beta   90.00000
_cell_angle_gamma  103.87143
_cell_volume       325.15675
_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 0.04927 0.09854 0.33966 1.00000
  Li2 Li 0.95073 0.90146 0.66034 1.00000
  Li3 Li 0.20956 0.41912 0.40847 1.00000
  Li4 Li 0.79044 0.58088 0.59153 1.00000
  Li5 Li 0.62271 0.24541 0.23240 1.00000
  Li6 Li 0.37729 0.75459 0.76760 1.00000
  Li7 Li 0.50000 0.00000 0.50000 1.00000
  Li8 Li 0.31742 0.63484 0.00929 1.00000
  Li9 Li 0.68258 0.36516 0.99071 1.00000
  Y1 Y 0.16544 0.33088 0.71933 1.00000
  Y2 Y 0.83456 0.66912 0.28067 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.19492 0.38984 0.15079 1.00000
  As2 As 0.80508 0.61016 0.84921 1.00000
  As3 As 0.45517 0.91033 0.18915 1.00000
  As4 As 0.54483 0.08967 0.81085 1.00000
  As5 As 0.35769 0.71538 0.50315 1.00000
  As6 As 0.64231 0.28462 0.49685 1.00000

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