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KTb(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707029 · 空间群: C2/c (#15)

基础信息

化学式
KTb(H3Pt)2
Alex-ID
agm007707029
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
235.20
ų
晶胞参数 a
6.5532
Å
晶胞参数 b
6.5532
Å
晶胞参数 c
5.7069
Å
α 角
84.34
°
β 角
84.34
°
γ 角
103.56
°

组成

元素组成(原子分数)
组成信息
化学式
KTb(H3Pt)2
K
2.00 · 10.0%
Tb
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0861
eV/atom
形成能
-0.4977
eV/atom
校正后总能量
-84.6525
eV
原始总能量
-84.6525
eV

电子结构

间接带隙
1.2053
eV
直接带隙
1.2863
eV
费米能级态密度
-0.0018
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

Tb(HPt)3 TbH3Pt K2H6Pt

计算时间

2024-03-05 16:01:16.662200

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: agm007707029).

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 agm007707029
data_agm007707029
_cell_length_a     6.55319
_cell_length_b     6.55319
_cell_length_c     5.70685
_cell_angle_alpha  84.33737
_cell_angle_beta   84.33737
_cell_angle_gamma  103.55509
_cell_volume       235.20094
_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 0.42539 0.57461 0.25000 1.00000
  K2 K 0.57461 0.42539 0.75000 1.00000
  Tb1 Tb 0.86188 0.13812 0.25000 1.00000
  Tb2 Tb 0.13812 0.86188 0.75000 1.00000
  H1 H 0.39272 0.90633 0.41178 1.00000
  H2 H 0.09367 0.60728 0.08822 1.00000
  H3 H 0.60728 0.09367 0.58822 1.00000
  H4 H 0.90633 0.39272 0.91178 1.00000
  H5 H 0.17705 0.20289 0.49168 1.00000
  H6 H 0.79711 0.82295 0.00832 1.00000
  H7 H 0.82295 0.79711 0.50832 1.00000
  H8 H 0.20289 0.17705 0.99168 1.00000
  H9 H 0.53393 0.22007 0.17210 1.00000
  H10 H 0.77993 0.46607 0.32790 1.00000
  H11 H 0.46607 0.77993 0.82790 1.00000
  H12 H 0.22007 0.53393 0.67210 1.00000
  Pt1 Pt 0.04309 0.29808 0.70922 1.00000
  Pt2 Pt 0.70192 0.95691 0.79078 1.00000
  Pt3 Pt 0.95691 0.70192 0.29078 1.00000
  Pt4 Pt 0.29808 0.04309 0.20922 1.00000
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