Tb(Nd2H5)2

Alexandria ALEX

Alex-ID: agm006495092 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Tb(Nd2H5)2

Alex-ID

agm006495092

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

199.27

Å³

晶胞参数 a

6.6433

晶胞参数 b

6.6433

晶胞参数 c

6.6433

α 角

99.56

β 角

99.56

γ 角

131.91

组成

元素组成（原子分数）

组成信息

化学式

Tb(Nd2H5)2

1.00 · 6.7%

4.00 · 26.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-0.7338

eV/atom

校正后总能量

-67.1269

原始总能量

-67.1269

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3232

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10_73_spg87

分解产物

TbNd3H8 NdH2

计算时间

2024-05-03 21:56:47.000114

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: agm006495092).

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 agm006495092
data_agm006495092
_cell_length_a     6.64332
_cell_length_b     6.64332
_cell_length_c     6.64332
_cell_angle_alpha  99.55773
_cell_angle_beta   99.55773
_cell_angle_gamma  131.90652
_cell_volume       199.26792
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.20113 0.60070 0.80183 1.00000
  Nd2 Nd 0.39930 0.20113 0.60043 1.00000
  Nd3 Nd 0.60070 0.79887 0.39957 1.00000
  Nd4 Nd 0.79887 0.39930 0.19817 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.43846 0.34047 0.29194 1.00000
  H3 H 0.65953 0.95147 0.09799 1.00000
  H4 H 0.85347 0.56154 0.90201 1.00000
  H5 H 0.04853 0.14653 0.70806 1.00000
  H6 H 0.56154 0.65953 0.70806 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.95147 0.85347 0.29194 1.00000
  H9 H 0.14653 0.43846 0.09799 1.00000
  H10 H 0.34047 0.04853 0.90201 1.00000

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