Th8TcRh4

Alexandria ALEX

Alex-ID: agm097585327 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Th8TcRh4

Alex-ID

agm097585327

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

341.64

Å³

晶胞参数 a

4.7451

晶胞参数 b

8.9676

晶胞参数 c

9.0205

α 角

62.88

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th8TcRh4

8.00 · 61.5%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1531

eV/atom

形成能

-0.4846

eV/atom

校正后总能量

-105.4508

原始总能量

-105.4508

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.4278

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_640_spg1

分解产物

Th7Rh3 Th7Tc3 ThRh

计算时间

2025-06-19 18:10:37

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: agm097585327).

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 agm097585327
data_agm097585327
_cell_length_a     4.74512
_cell_length_b     8.96765
_cell_length_c     9.02050
_cell_angle_alpha  62.87929
_cell_angle_beta   89.99896
_cell_angle_gamma  89.99894
_cell_volume       341.64090
_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 0.30768 0.12751 0.15988 1.00000
  Th2 Th 0.30767 0.54738 0.11751 1.00000
  Th3 Th 0.30769 0.84471 0.59859 1.00000
  Th4 Th 0.30765 0.19984 0.73753 1.00000
  Th5 Th 0.80770 0.74258 0.30057 1.00000
  Th6 Th 0.80763 0.27033 0.45394 1.00000
  Th7 Th 0.80764 0.50157 0.76115 1.00000
  Th8 Th 0.80767 0.86131 0.85087 1.00000
  Tc1 Tc 0.30764 0.87238 0.03897 1.00000
  Rh1 Rh 0.80766 0.14688 0.93453 1.00000
  Rh2 Rh 0.80769 0.35595 0.12130 1.00000
  Rh3 Rh 0.30799 0.54287 0.52541 1.00000
  Rh4 Rh 0.80769 0.98668 0.39976 1.00000

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