Th4UB10(Rh2C)5

Alexandria ALEX

Alex-ID: agm011069353 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th4UB10(Rh2C)5

Alex-ID

agm011069353

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

383.54

Å³

晶胞参数 a

7.9693

晶胞参数 b

7.9693

晶胞参数 c

12.9401

α 角

85.53

β 角

94.47

γ 角

152.08

组成

元素组成（原子分数）

组成信息

化学式

Th4UB10(Rh2C)5

4.00 · 13.3%

1.00 · 3.3%

10.00 · 33.3%

5.00 · 16.7%

能量与稳定性

凸包上方能量

0.0225

eV/atom

形成能

-0.6284

eV/atom

校正后总能量

-246.2369

原始总能量

-246.2369

电子结构

间接带隙

0.0000

直接带隙

0.0059

费米能级态密度

10.3428

总磁矩

1.8303

μB

其他信息

原型 ID

AB4C5D10E10_0_spg12

分解产物

ThBRh3 ThB2Rh2C UB4 C

计算时间

2024-12-17 06:38:52

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: agm011069353).

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 agm011069353
data_agm011069353
_cell_length_a     7.96932
_cell_length_b     7.96932
_cell_length_c     12.94005
_cell_angle_alpha  85.53464
_cell_angle_beta   94.46536
_cell_angle_gamma  152.08205
_cell_volume       383.54328
_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 0.39880 0.60120 0.89895 1.00000
  Th2 Th 0.80162 0.19838 0.30193 1.00000
  Th3 Th 0.19838 0.80162 0.69807 1.00000
  Th4 Th 0.60120 0.39880 0.10105 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  B1 B 0.74080 0.25920 0.88879 1.00000
  B2 B 0.53978 0.46022 0.68710 1.00000
  B3 B 0.34252 0.65748 0.48919 1.00000
  B4 B 0.14287 0.85713 0.28884 1.00000
  B5 B 0.94214 0.05786 0.08919 1.00000
  B6 B 0.25920 0.74080 0.11121 1.00000
  B7 B 0.05786 0.94214 0.91081 1.00000
  B8 B 0.85713 0.14287 0.71116 1.00000
  B9 B 0.65748 0.34252 0.51081 1.00000
  B10 B 0.46022 0.53978 0.31290 1.00000
  Rh1 Rh 0.80046 0.19954 0.04998 1.00000
  Rh2 Rh 0.59938 0.40062 0.84848 1.00000
  Rh3 Rh 0.39930 0.60070 0.64957 1.00000
  Rh4 Rh 0.19993 0.80007 0.45051 1.00000
  Rh5 Rh 0.00091 0.99909 0.25115 1.00000
  Rh6 Rh 0.19954 0.80046 0.95002 1.00000
  Rh7 Rh 0.99909 0.00091 0.74885 1.00000
  Rh8 Rh 0.80007 0.19993 0.54949 1.00000
  Rh9 Rh 0.60070 0.39930 0.35043 1.00000
  Rh10 Rh 0.40062 0.59938 0.15152 1.00000
  C1 C 0.79778 0.20222 0.79873 1.00000
  C2 C 0.59206 0.40794 0.59239 1.00000
  C3 C 0.40794 0.59206 0.40761 1.00000
  C4 C 0.20222 0.79778 0.20127 1.00000
  C5 C 0.00000 0.00000 0.00000 1.00000

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