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KTh(H3Au)2

Alexandria ALEX

Alex-ID: agm007759388 · 空间群: C2/c (#15)

基础信息

化学式
KTh(H3Au)2
Alex-ID
agm007759388
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
300.42
ų
晶胞参数 a
6.7884
Å
晶胞参数 b
6.7884
Å
晶胞参数 c
7.5961
Å
α 角
68.75
°
β 角
68.75
°
γ 角
90.16
°

组成

元素组成(原子分数)
组成信息
化学式
KTh(H3Au)2
K
2.00 · 10.0%
Th
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1813
eV/atom
形成能
-0.2335
eV/atom
校正后总能量
-73.7057
eV
原始总能量
-73.7057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7077
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_577_spg15

分解产物

KH6Au Th4H15 KH2Au Th14Au51

计算时间

2024-02-08 06:53:45

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: agm007759388).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007759388
data_agm007759388
_cell_length_a     6.78837
_cell_length_b     6.78837
_cell_length_c     7.59612
_cell_angle_alpha  68.75057
_cell_angle_beta   68.75057
_cell_angle_gamma  90.15558
_cell_volume       300.42063
_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 0.12369 0.87631 0.25000 1.00000
  K2 K 0.87631 0.12369 0.75000 1.00000
  Th1 Th 0.60759 0.39241 0.25000 1.00000
  Th2 Th 0.39241 0.60759 0.75000 1.00000
  H1 H 0.74595 0.11048 0.15689 1.00000
  H2 H 0.88952 0.25405 0.34311 1.00000
  H3 H 0.25405 0.88952 0.84311 1.00000
  H4 H 0.11048 0.74595 0.65689 1.00000
  H5 H 0.78538 0.73739 0.09071 1.00000
  H6 H 0.26261 0.21462 0.40929 1.00000
  H7 H 0.21462 0.26261 0.90929 1.00000
  H8 H 0.73739 0.78538 0.59071 1.00000
  H9 H 0.41846 0.63280 0.40913 1.00000
  H10 H 0.36720 0.58154 0.09087 1.00000
  H11 H 0.58154 0.36720 0.59087 1.00000
  H12 H 0.63280 0.41846 0.90913 1.00000
  Au1 Au 0.85447 0.62513 0.77658 1.00000
  Au2 Au 0.37487 0.14553 0.72342 1.00000
  Au3 Au 0.14553 0.37487 0.22342 1.00000
  Au4 Au 0.62513 0.85447 0.27658 1.00000
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