Th2Fe17H3

Alexandria ALEX

Alex-ID: agm005289347 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Th2Fe17H3

Alex-ID

agm005289347

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

264.69

Å³

晶胞参数 a

6.4541

晶胞参数 b

6.4541

晶胞参数 c

6.4541

α 角

83.98

β 角

83.98

γ 角

83.98

组成

元素组成（原子分数）

组成信息

化学式

Th2Fe17H3

2.00 · 9.1%

17.00 · 77.3%

3.00 · 13.6%

能量与稳定性

凸包上方能量

0.0357

eV/atom

形成能

-0.0900

eV/atom

校正后总能量

-170.4086

原始总能量

-170.4086

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.4178

总磁矩

36.0439

μB

其他信息

原型 ID

A2B3C17_1_spg166

分解产物

ThFe5 Fe ThH2

计算时间

2023-05-08 21:45:47.639011

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: agm005289347).

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 agm005289347
data_agm005289347
_cell_length_a     6.45408
_cell_length_b     6.45408
_cell_length_c     6.45408
_cell_angle_alpha  83.98090
_cell_angle_beta   83.98090
_cell_angle_gamma  83.98090
_cell_volume       264.68898
_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
  Th1 Th 0.65749 0.65749 0.65749 1.00000
  Th2 Th 0.34251 0.34251 0.34251 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.28294 0.71706 0.00000 1.00000
  Fe5 Fe 0.71706 0.00000 0.28294 1.00000
  Fe6 Fe 0.00000 0.28294 0.71706 1.00000
  Fe7 Fe 0.28294 0.00000 0.71706 1.00000
  Fe8 Fe 0.00000 0.71706 0.28294 1.00000
  Fe9 Fe 0.71706 0.28294 0.00000 1.00000
  Fe10 Fe 0.34147 0.34147 0.84715 1.00000
  Fe11 Fe 0.34147 0.84715 0.34147 1.00000
  Fe12 Fe 0.84715 0.34147 0.34147 1.00000
  Fe13 Fe 0.65853 0.65853 0.15285 1.00000
  Fe14 Fe 0.65853 0.15285 0.65853 1.00000
  Fe15 Fe 0.15285 0.65853 0.65853 1.00000
  Fe16 Fe 0.90377 0.90377 0.90377 1.00000
  Fe17 Fe 0.09623 0.09623 0.09623 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000

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