Y3ThAg4

Alexandria ALEX

Alex-ID: agm005984697 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Y3ThAg4

Alex-ID

agm005984697

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

397.22

Å³

晶胞参数 a

5.1965

晶胞参数 b

7.3546

晶胞参数 c

10.3934

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y3ThAg4

6.00 · 37.5%

8.00 · 50.0%

2.00 · 12.5%

能量与稳定性

凸包上方能量

0.0521

eV/atom

形成能

-0.2331

eV/atom

校正后总能量

-80.1621

原始总能量

-80.1621

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

17.0675

总磁矩

1.0332

μB

其他信息

原型 ID

AB3C4_767_spg123

分解产物

YAg2 Th YAg

计算时间

2023-10-07 19:04:06.921987

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: agm005984697).

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 agm005984697
data_agm005984697
_cell_length_a     5.19654
_cell_length_b     7.35458
_cell_length_c     10.39341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.21934
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.49992 0.00000 0.75000 1.00000
  Y4 Y 0.50008 0.00000 0.25000 1.00000
  Y5 Y 0.49998 0.50000 0.75000 1.00000
  Y6 Y 0.50002 0.50000 0.25000 1.00000
  Ag1 Ag 0.50000 0.75768 0.00000 1.00000
  Ag2 Ag 0.50000 0.75768 0.50000 1.00000
  Ag3 Ag 0.50000 0.24232 0.00000 1.00000
  Ag4 Ag 0.50000 0.24232 0.50000 1.00000
  Ag5 Ag 0.99991 0.75776 0.75000 1.00000
  Ag6 Ag 0.00009 0.75776 0.25000 1.00000
  Ag7 Ag 0.00009 0.24224 0.25000 1.00000
  Ag8 Ag 0.99991 0.24224 0.75000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000

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