Y5Al19As12

Alexandria ALEX

Alex-ID: agm008603887 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Y5Al19As12

Alex-ID

agm008603887

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

741.23

Å³

晶胞参数 a

3.8160

晶胞参数 b

13.4930

晶胞参数 c

17.5288

α 角

56.09

β 角

83.92

γ 角

81.97

组成

元素组成（原子分数）

组成信息

化学式

Y5Al19As12

5.00 · 13.9%

19.00 · 52.8%

12.00 · 33.3%

能量与稳定性

凸包上方能量

0.2694

eV/atom

形成能

-0.3532

eV/atom

校正后总能量

-171.9889

原始总能量

-171.9889

电子结构

间接带隙

0.0000

直接带隙

0.0432

费米能级态密度

11.5235

总磁矩

0.0000

μB

其他信息

原型 ID

A5B12C19_4_spg8

分解产物

AlAs Al YAs

计算时间

2024-05-28 08:28:32.233145

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: agm008603887).

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 agm008603887
data_agm008603887
_cell_length_a     3.81598
_cell_length_b     13.49299
_cell_length_c     17.52884
_cell_angle_alpha  56.08604
_cell_angle_beta   83.91692
_cell_angle_gamma  81.97163
_cell_volume       741.22625
_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
  Y1 Y 0.53202 0.99971 0.87402 1.00000
  Y2 Y 0.37918 0.27049 0.91576 1.00000
  Y3 Y 0.50258 0.76332 0.17689 1.00000
  Y4 Y 0.15437 0.27550 0.36240 1.00000
  Y5 Y 0.80281 0.70754 0.63548 1.00000
  Al1 Al 0.28200 0.05970 0.31926 1.00000
  Al2 Al 0.60589 0.70254 0.02716 1.00000
  Al3 Al 0.50352 0.26845 0.67540 1.00000
  Al4 Al 0.09610 0.57884 0.17403 1.00000
  Al5 Al 0.08372 0.19158 0.59316 1.00000
  Al6 Al 0.27590 0.29369 0.10424 1.00000
  Al7 Al 0.91270 0.41404 0.70536 1.00000
  Al8 Al 0.14452 0.76619 0.88663 1.00000
  Al9 Al 0.87057 0.95733 0.25254 1.00000
  Al10 Al 0.55306 0.36775 0.47382 1.00000
  Al11 Al 0.22127 0.97465 0.50443 1.00000
  Al12 Al 0.67066 0.43965 0.16164 1.00000
  Al13 Al 0.26700 0.53782 0.87690 1.00000
  Al14 Al 0.19476 0.86055 0.69119 1.00000
  Al15 Al 0.45380 0.62077 0.42075 1.00000
  Al16 Al 0.93010 0.05679 0.02795 1.00000
  Al17 Al 0.81292 0.88822 0.42877 1.00000
  Al18 Al 0.18442 0.53732 0.03365 1.00000
  Al19 Al 0.98301 0.43854 0.54333 1.00000
  As1 As 0.37438 0.06592 0.13518 1.00000
  As2 As 0.02040 0.87432 0.02580 1.00000
  As3 As 0.96011 0.19130 0.82832 1.00000
  As4 As 0.58169 0.48807 0.29676 1.00000
  As5 As 0.65144 0.13445 0.51580 1.00000
  As6 As 0.73659 0.21958 0.25053 1.00000
  As7 As 0.34913 0.50630 0.74270 1.00000
  As8 As 0.71391 0.71240 0.79995 1.00000
  As9 As 0.35650 0.73428 0.49941 1.00000
  As10 As 0.09261 0.99032 0.75218 1.00000
  As11 As 0.79763 0.37275 0.97765 1.00000
  As12 As 0.94876 0.73933 0.31096 1.00000

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