KDy(H3Au)2

Alexandria ALEX

Alex-ID: agm007707044 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KDy(H3Au)2

Alex-ID

agm007707044

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

276.82

Å³

晶胞参数 a

6.0931

晶胞参数 b

6.5314

晶胞参数 c

7.2793

α 角

89.10

β 角

78.36

γ 角

77.43

组成

元素组成（原子分数）

组成信息

化学式

KDy(H3Au)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1265

eV/atom

形成能

-0.3010

eV/atom

校正后总能量

-69.4178

原始总能量

-69.4178

电子结构

间接带隙

0.6902

直接带隙

0.9587

费米能级态密度

-0.0300

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

DyAu4 DyH3 KH6Au KH2Au

计算时间

2025-05-27 19:05:20

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: agm007707044).

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 agm007707044
data_agm007707044
_cell_length_a     6.09311
_cell_length_b     6.53143
_cell_length_c     7.27934
_cell_angle_alpha  89.10350
_cell_angle_beta   78.36091
_cell_angle_gamma  77.43326
_cell_volume       276.81894
_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
  K1 K 0.21577 0.53209 0.66524 1.00000
  K2 K 0.78428 0.46791 0.33478 1.00000
  Dy1 Dy 0.23644 0.89501 0.12271 1.00000
  Dy2 Dy 0.76357 0.10500 0.87728 1.00000
  H1 H 0.09746 0.18206 0.70737 1.00000
  H2 H 0.39614 0.27876 0.88577 1.00000
  H3 H 0.90249 0.81799 0.29256 1.00000
  H4 H 0.60384 0.72117 0.11426 1.00000
  H5 H 0.02521 0.83458 0.92803 1.00000
  H6 H 0.48599 0.10730 0.15567 1.00000
  H7 H 0.97481 0.16544 0.07195 1.00000
  H8 H 0.51405 0.89270 0.84437 1.00000
  H9 H 0.38307 0.80767 0.38912 1.00000
  H10 H 0.22303 0.55291 0.28945 1.00000
  H11 H 0.61691 0.19231 0.61089 1.00000
  H12 H 0.77696 0.44711 0.71055 1.00000
  Au1 Au 0.66928 0.61203 0.89385 1.00000
  Au2 Au 0.76223 0.99989 0.45666 1.00000
  Au3 Au 0.33073 0.38794 0.10617 1.00000
  Au4 Au 0.23775 0.00013 0.54330 1.00000

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