Tm8ThCo4

Alexandria ALEX

Alex-ID: agm097630768 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Tm8ThCo4

Alex-ID

agm097630768

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

314.27

Å³

晶胞参数 a

3.6074

晶胞参数 b

10.1183

晶胞参数 c

9.6777

α 角

65.71

β 角

100.76

γ 角

100.28

组成

元素组成（原子分数）

组成信息

化学式

Tm8ThCo4

8.00 · 61.5%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1064

eV/atom

形成能

-0.1239

eV/atom

校正后总能量

-73.3004

原始总能量

-73.3004

电子结构

间接带隙

0.0000

直接带隙

0.0232

费米能级态密度

12.3493

总磁矩

-0.0006

μB

其他信息

原型 ID

AB4C8_787_spg8

分解产物

Tm2ThCo2 Tm5Co2 Tm2ThCo

计算时间

2025-06-21 03:52:09

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: agm097630768).

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 agm097630768
data_agm097630768
_cell_length_a     3.60739
_cell_length_b     10.11830
_cell_length_c     9.67768
_cell_angle_alpha  65.71030
_cell_angle_beta   100.75608
_cell_angle_gamma  100.27613
_cell_volume       314.27128
_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
  Tm1 Tm 0.45599 0.33342 0.11710 1.00000
  Tm2 Tm 0.66955 0.69684 0.18099 1.00000
  Tm3 Tm 0.33697 0.71491 0.49767 1.00000
  Tm4 Tm 0.58366 0.02661 0.67913 1.00000
  Tm5 Tm 0.91718 0.02938 0.34307 1.00000
  Tm6 Tm 0.12761 0.37517 0.41891 1.00000
  Tm7 Tm 0.80306 0.37083 0.77387 1.00000
  Tm8 Tm 0.48787 0.65936 0.85441 1.00000
  Th1 Th 0.25319 0.03817 0.00592 1.00000
  Co1 Co 0.11336 0.84596 0.91877 1.00000
  Co2 Co 0.04553 0.53754 0.09218 1.00000
  Co3 Co 0.73714 0.52890 0.48426 1.00000
  Co4 Co 0.96887 0.84293 0.63372 1.00000

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