LaDy3(YS3)2

Alexandria ALEX

Alex-ID: agm036334488 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LaDy3(YS3)2

Alex-ID

agm036334488

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

261.83

Å³

晶胞参数 a

6.8507

晶胞参数 b

6.8507

晶胞参数 c

6.8469

α 角

80.40

β 角

99.60

γ 角

59.84

组成

元素组成（原子分数）

组成信息

化学式

LaDy3(YS3)2

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0128

eV/atom

形成能

-2.3523

eV/atom

校正后总能量

-84.6569

原始总能量

-80.6761

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

5.2924

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_529_spg12

分解产物

La3Dy(YS3)2 LaY4S5 Dy4YS5

计算时间

2025-03-13 01:52:52

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: agm036334488).

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

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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 agm036334488
data_agm036334488
_cell_length_a     6.85071
_cell_length_b     6.85071
_cell_length_c     6.84692
_cell_angle_alpha  80.39529
_cell_angle_beta   99.60471
_cell_angle_gamma  59.83891
_cell_volume       261.83082
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.16307 0.16307 0.50000 1.00000
  Dy2 Dy 0.83693 0.83693 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33311 0.33311 0.00000 1.00000
  Y2 Y 0.66689 0.66689 0.00000 1.00000
  S1 S 0.42980 0.91371 0.25836 1.00000
  S2 S 0.25875 0.74125 0.74527 1.00000
  S3 S 0.57020 0.08629 0.74164 1.00000
  S4 S 0.08629 0.57020 0.25836 1.00000
  S5 S 0.74125 0.25875 0.25473 1.00000
  S6 S 0.91371 0.42980 0.74164 1.00000

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