La2YAs3

Alexandria ALEX

Alex-ID: agm033856739 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

La2YAs3

Alex-ID

agm033856739

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

671.64

Å³

晶胞参数 a

14.2392

晶胞参数 b

13.5777

晶胞参数 c

7.4360

α 角

79.47

β 角

69.64

γ 角

30.89

组成

元素组成（原子分数）

组成信息

化学式

La2YAs3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0124

eV/atom

形成能

-1.5567

eV/atom

校正后总能量

-158.4258

原始总能量

-158.4258

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

2.0738

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

YAs LaAs

计算时间

2025-04-15 04:15:53

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: agm033856739).

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 agm033856739
data_agm033856739
_cell_length_a     14.23916
_cell_length_b     13.57772
_cell_length_c     7.43604
_cell_angle_alpha  79.47205
_cell_angle_beta   69.63515
_cell_angle_gamma  30.89280
_cell_volume       671.63683
_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
  La1 La 0.99925 0.99925 0.50075 1.00000
  La2 La 0.41721 0.41721 0.58279 1.00000
  La3 La 0.83279 0.83279 0.66721 1.00000
  La4 La 0.25075 0.25075 0.74925 1.00000
  La5 La 0.74925 0.74925 0.25075 1.00000
  La6 La 0.66721 0.66721 0.83279 1.00000
  La7 La 0.58279 0.58279 0.41721 1.00000
  La8 La 0.50075 0.50075 0.99925 1.00000
  Y1 Y 0.91647 0.91647 0.08353 1.00000
  Y2 Y 0.33353 0.33353 0.16647 1.00000
  Y3 Y 0.16647 0.16647 0.33353 1.00000
  Y4 Y 0.08353 0.08353 0.91647 1.00000
  As1 As 0.66451 0.16540 0.84411 1.00000
  As2 As 0.16540 0.66451 0.32599 1.00000
  As3 As 0.58549 0.08460 0.40589 1.00000
  As4 As 0.08460 0.58549 0.92401 1.00000
  As5 As 0.49042 0.00958 0.00958 1.00000
  As6 As 0.00958 0.49042 0.49042 1.00000
  As7 As 0.92401 0.40589 0.08460 1.00000
  As8 As 0.40589 0.92401 0.58549 1.00000
  As9 As 0.32599 0.84411 0.16540 1.00000
  As10 As 0.84411 0.32599 0.66451 1.00000
  As11 As 0.75958 0.24042 0.24042 1.00000
  As12 As 0.24042 0.75958 0.75958 1.00000

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