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NdTi(FeH3)2

Alexandria ALEX

Alex-ID: agm007666992 · 空间群: R-3m (#166)

基础信息

化学式
NdTi(FeH3)2
Alex-ID
agm007666992
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
85.85
ų
晶胞参数 a
5.8952
Å
晶胞参数 b
5.8952
Å
晶胞参数 c
5.8952
Å
α 角
42.84
°
β 角
42.84
°
γ 角
42.84
°

组成

元素组成(原子分数)
组成信息
化学式
NdTi(FeH3)2
Nd
1.00 · 10.0%
Ti
1.00 · 10.0%
Fe
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-0.4145
eV/atom
校正后总能量
-53.1766
eV
原始总能量
-53.1766
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0784
eV
费米能级态密度
3.1357
总磁矩
1.0001
μB

其他信息

原型 ID

ABC2D6_29_spg148

分解产物

NdH3 NdFeH5 TiH2 Fe

计算时间

2024-12-10 22:40:51

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: agm007666992).

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 agm007666992
data_agm007666992
_cell_length_a     5.89523
_cell_length_b     5.89523
_cell_length_c     5.89523
_cell_angle_alpha  42.84459
_cell_angle_beta   42.84459
_cell_angle_gamma  42.84459
_cell_volume       85.84576
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.20362 0.20362 0.20362 1.00000
  Fe2 Fe 0.79638 0.79638 0.79638 1.00000
  H1 H 0.92067 0.43481 0.43481 1.00000
  H2 H 0.43481 0.43481 0.92067 1.00000
  H3 H 0.56519 0.07933 0.56519 1.00000
  H4 H 0.07933 0.56519 0.56519 1.00000
  H5 H 0.56519 0.56519 0.07933 1.00000
  H6 H 0.43481 0.92067 0.43481 1.00000
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