Hf(Th6Np)2

Alexandria ALEX

Alex-ID: agm012075892 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Hf(Th6Np)2

Alex-ID

agm012075892

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

916.05

Å³

晶胞参数 a

24.0833

晶胞参数 b

24.0833

晶胞参数 c

6.5627

α 角

86.43

β 角

86.43

γ 角

164.31

组成

元素组成（原子分数）

组成信息

化学式

Hf(Th6Np)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.2371

eV/atom

形成能

0.2371

eV/atom

校正后总能量

-242.6944

原始总能量

-242.6944

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

55.9217

总磁矩

11.9450

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

Hf Th Np

计算时间

2024-06-05 17:44:56.251487

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: agm012075892).

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 agm012075892
data_agm012075892
_cell_length_a     24.08328
_cell_length_b     24.08328
_cell_length_c     6.56271
_cell_angle_alpha  86.43414
_cell_angle_beta   86.43414
_cell_angle_gamma  164.31338
_cell_volume       916.05324
_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
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.34889 0.65111 0.75000 1.00000
  Th2 Th 0.84892 0.15108 0.25000 1.00000
  Th3 Th 0.02743 0.46310 0.99526 1.00000
  Th4 Th 0.82077 0.17923 0.75000 1.00000
  Th5 Th 0.85301 0.67386 0.01485 1.00000
  Th6 Th 0.68463 0.31537 0.75000 1.00000
  Th7 Th 0.44757 0.55243 0.25000 1.00000
  Th8 Th 0.32614 0.14699 0.48515 1.00000
  Th9 Th 0.53690 0.97257 0.50474 1.00000
  Th10 Th 0.46310 0.02743 0.49526 1.00000
  Th11 Th 0.98009 0.01991 0.25000 1.00000
  Th12 Th 0.05024 0.94976 0.25000 1.00000
  Th13 Th 0.14699 0.32614 0.98515 1.00000
  Th14 Th 0.51981 0.48019 0.25000 1.00000
  Th15 Th 0.97257 0.53690 0.00474 1.00000
  Th16 Th 0.01991 0.98009 0.75000 1.00000
  Th17 Th 0.48019 0.51981 0.75000 1.00000
  Th18 Th 0.15108 0.84892 0.75000 1.00000
  Th19 Th 0.94976 0.05024 0.75000 1.00000
  Th20 Th 0.67386 0.85301 0.51485 1.00000
  Th21 Th 0.31537 0.68463 0.25000 1.00000
  Th22 Th 0.65111 0.34889 0.25000 1.00000
  Th23 Th 0.55243 0.44757 0.75000 1.00000
  Th24 Th 0.17923 0.82077 0.25000 1.00000
  Np1 Np 0.44178 0.20378 0.92691 1.00000
  Np2 Np 0.79622 0.55822 0.57309 1.00000
  Np3 Np 0.20378 0.44178 0.42691 1.00000
  Np4 Np 0.55822 0.79622 0.07309 1.00000

获取直接链接