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KTb4Ni2H

Alexandria ALEX

Alex-ID: agm006976485 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
KTb4Ni2H
Alex-ID
agm006976485
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
406.69
ų
晶胞参数 a
8.5150
Å
晶胞参数 b
8.5150
Å
晶胞参数 c
12.5057
Å
α 角
90.00
°
β 角
90.00
°
γ 角
153.35
°

组成

元素组成（原子分数）
组成信息
化学式
KTb4Ni2H
K
2.00 · 12.5%
Tb
8.00 · 50.0%
Ni
4.00 · 25.0%
H
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2502
eV/atom
形成能
-0.1224
eV/atom
校正后总能量
-70.8369
eV
原始总能量
-70.8369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0216
eV
费米能级态密度
11.4756
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

Tb3Ni TbNi K TbH2

计算时间

2024-06-24 12:05:56.092442

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: agm006976485).

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 agm006976485
data_agm006976485
_cell_length_a     8.51497
_cell_length_b     8.51497
_cell_length_c     12.50572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.35102
_cell_volume       406.68663
_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 0.37392 0.62608 0.25000 1.00000
  K2 K 0.62608 0.37392 0.75000 1.00000
  Tb1 Tb 0.28821 0.71179 0.89703 1.00000
  Tb2 Tb 0.71179 0.28821 0.39703 1.00000
  Tb3 Tb 0.71179 0.28821 0.10297 1.00000
  Tb4 Tb 0.28821 0.71179 0.60297 1.00000
  Tb5 Tb 0.50000 0.50000 0.50000 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Tb7 Tb 0.07934 0.92066 0.25000 1.00000
  Tb8 Tb 0.92066 0.07934 0.75000 1.00000
  Ni1 Ni 0.12422 0.87578 0.48446 1.00000
  Ni2 Ni 0.87578 0.12422 0.98446 1.00000
  Ni3 Ni 0.87578 0.12422 0.51554 1.00000
  Ni4 Ni 0.12422 0.87578 0.01554 1.00000
  H1 H 0.63721 0.36279 0.25000 1.00000
  H2 H 0.36279 0.63721 0.75000 1.00000
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