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ThFeH4

Alexandria ALEX

Alex-ID: agm002340331 · 空间群: P2_1 (#4)

基础信息

化学式
ThFeH4
Alex-ID
agm002340331
元素数
3
位点数
12
空间群
P2_1 (#4)
晶系
monoclinic
体积
109.83
ų
晶胞参数 a
4.2439
Å
晶胞参数 b
4.5060
Å
晶胞参数 c
6.2121
Å
α 角
90.00
°
β 角
112.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThFeH4
H
8.00 · 66.7%
Fe
2.00 · 16.7%
Th
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.4547
eV/atom
校正后总能量
-63.1443
eV
原始总能量
-63.1443
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
4.7025
总磁矩
0.9830
μB

其他信息

原型 ID

ABC4_9_spg63

分解产物

ThFeH5 ThH3 Fe

计算时间

2019-02-26 23:04:54

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: agm002340331).

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 agm002340331
data_agm002340331
_cell_length_a     4.24386
_cell_length_b     4.50596
_cell_length_c     6.21205
_cell_angle_alpha  89.99995
_cell_angle_beta   112.40034
_cell_angle_gamma  89.99979
_cell_volume       109.82767
_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
  H1 H 0.31482 0.03662 0.62814 1.00000
  H2 H 0.68520 0.53662 0.37186 1.00000
  H3 H 0.31652 0.55398 0.63272 1.00000
  H4 H 0.68350 0.05399 0.36728 1.00000
  H5 H 0.15615 0.80362 0.17035 1.00000
  H6 H 0.84385 0.30362 0.82965 1.00000
  H7 H 0.64927 0.01486 0.00118 1.00000
  H8 H 0.35075 0.51486 0.99881 1.00000
  Fe1 Fe 0.45641 0.29223 0.82418 1.00000
  Fe2 Fe 0.54360 0.79224 0.17581 1.00000
  Th1 Th 0.12882 0.29768 0.27003 1.00000
  Th2 Th 0.87119 0.79768 0.72998 1.00000
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